NP-MRD: Showing NP-Card for (2r)-n-[(1s)-1-{[(1s)-1-{[(1r)-1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2s,4r)-n,2,4-trimethyl-9-oxodecanamido]propanimidic acid (NP0167887)

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Record Information

Version

1.0

Created at

2022-09-03 03:34:18 UTC

Updated at

2022-09-03 03:34:18 UTC

NP-MRD ID

NP0167887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-n-[(1s)-1-{[(1s)-1-{[(1r)-1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2s,4r)-n,2,4-trimethyl-9-oxodecanamido]propanimidic acid

Description

(2R)-N-[(1S)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2S,4R)-N,2,4-trimethyl-9-oxodecanamido]propanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. It was first documented in 2022 (PMID: 36057450). Based on a literature review a significant number of articles have been published on (2R)-N-[(1S)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2S,4R)-N,2,4-trimethyl-9-oxodecanamido]propanimidic acid (PMID: 36057449) (PMID: 36057448) (PMID: 36057447) (PMID: 36057446).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205342D          

 52 53  0  0  1  0            999 V2000
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
M  END

     RDKit          3D

111112  0  0  0  0  0  0  0  0999 V2000
    8.7135    5.1200    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1099    3.2631    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2250   -0.7583   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9787    1.1791    0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    2.8293   -0.8214 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6599    4.0928   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    2.3234   -1.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    2.4249   -3.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    1.7844   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8737    0.7961    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46100  1  0
 47101  1  0
 47102  1  0
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 49105  1  0
 49106  1  0
 50107  1  0
 50108  1  0
 52109  1  0
 52110  1  0
 52111  1  0
  4 54  1  0
  2  1  1  0
 14 64  1  0
 13 63  1  0
M  END


  Mrv1652309032205342D          

 52 53  0  0  1  0            999 V2000
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    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C[C@@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N=C(O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](C)C[C@H](C)CCCCC(C)=O)C(O)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H59N5O7/c1-26(15-13-14-16-28(3)46)23-27(2)38(49)45(8)35(25-31-17-11-10-12-18-31)37(48)42-29(4)39(50)43(6)30(5)40(51)44(7)34(36(41)47)24-32-19-21-33(52-9)22-20-32/h10-12,17-22,26-27,29-30,34-35H,13-16,23-25H2,1-9H3,(H2,41,47)(H,42,48)/t26-,27+,29+,30+,34-,35-/m1/s1

> <INCHI_KEY>
FZTCTTODSSJQQB-QLRAEVFFSA-N

> <FORMULA>
C40H59N5O7

> <MOLECULAR_WEIGHT>
721.94

> <EXACT_MASS>
721.44144926

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
80.7925868640168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(1S)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2S,4R)-N,2,4-trimethyl-9-oxodecanamido]propanimidic acid

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
2.816955122094108

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.676506031750458

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8812541384084485

> <JCHEM_PKA_STRONGEST_BASIC>
12.653205650540547

> <JCHEM_POLAR_SURFACE_AREA>
163.9

> <JCHEM_REFRACTIVITY>
212.0776

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(1S)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2S,4R)-N,2,4-trimethyl-9-oxodecanamido]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.336  11.550   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -2.667   6.160   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   27   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    6   52                                                       
CONECT   52   51    3                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2R)-N-[(1S)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2S,4R)-N,2,4-trimethyl-9-oxodecanamido]propanimidate	Generator

Chemical Formula

C₄₀H₅₉N₅O₇

Average Mass

721.9400 Da

Monoisotopic Mass

721.44145 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C[C@@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N=C(O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](C)C[C@H](C)CCCCC(C)=O)C(O)=N)C=C1

InChI Identifier

InChI=1S/C40H59N5O7/c1-26(15-13-14-16-28(3)46)23-27(2)38(49)45(8)35(25-31-17-11-10-12-18-31)37(48)42-29(4)39(50)43(6)30(5)40(51)44(7)34(36(41)47)24-32-19-21-33(52-9)22-20-32/h10-12,17-22,26-27,29-30,34-35H,13-16,23-25H2,1-9H3,(H2,41,47)(H,42,48)/t26-,27+,29+,30+,34-,35-/m1/s1

InChI Key

FZTCTTODSSJQQB-QLRAEVFFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Amphetamine or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Ketone
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.76	ALOGPS
logP	2.82	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	12.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	163.9 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	212.08 m³·mol⁻¹	ChemAxon
Polarizability	80.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162852415

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Micalizzi E, Vaudano AE, Ballerini A, Talami F, Giovannini G, Turchi G, Cioclu MC, Giunta L, Meletti S: Ictal Apnea: a prospective monocentric study in patients with epilepsy. Eur J Neurol. 2022 Sep 3. doi: 10.1111/ene.15547. [PubMed:36057450 ]
Jiang S, Guo P, Heo HY, Zhang Y, Wu J, Jin Y, Laterra J, Eberhart CG, Lim M, Blakeley JO: Radiomics analysis of amide proton transfer-weighted and structural MR images for treatment response assessment in malignant gliomas. NMR Biomed. 2022 Sep 3:e4824. doi: 10.1002/nbm.4824. [PubMed:36057449 ]
Agarwal K, Saikia P, Podder I: Metabolic syndrome and Dyslipidemia in xanthelasma palpebrarum and associated risk-factors- a case-control study. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15353. [PubMed:36057448 ]
Lebel V, Argiropoulos N, Robins S, Charbonneau L, Feeley N: Family-centred care and breastfeeding self-efficacy determined how ready mothers were for their infants to be discharged from a neonatal intensive care unit. Acta Paediatr. 2022 Sep 3. doi: 10.1111/apa.16538. [PubMed:36057447 ]
Park JI, Kim SJ, Kim YJ, Lee SJ: Protective role of Caesalpinia sappan extract and its main component brazilin against blue light-induced damage in human fibroblasts. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15354. [PubMed:36057446 ]
LOTUS database [Link]

Showing NP-Card for (2r)-n-[(1s)-1-{[(1s)-1-{[(1r)-1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2s,4r)-n,2,4-trimethyl-9-oxodecanamido]propanimidic acid (NP0167887)

MOL for NP0167887 ((2r)-n-[(1s)-1-{[(1s)-1-{[(1r)-1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2s,4r)-n,2,4-trimethyl-9-oxodecanamido]propanimidic acid)

3D MOL for NP0167887 ((2r)-n-[(1s)-1-{[(1s)-1-{[(1r)-1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2s,4r)-n,2,4-trimethyl-9-oxodecanamido]propanimidic acid)

3D SDF for NP0167887 ((2r)-n-[(1s)-1-{[(1s)-1-{[(1r)-1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2s,4r)-n,2,4-trimethyl-9-oxodecanamido]propanimidic acid)

3D-SDF for NP0167887 ((2r)-n-[(1s)-1-{[(1s)-1-{[(1r)-1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2s,4r)-n,2,4-trimethyl-9-oxodecanamido]propanimidic acid)

PDB for NP0167887 ((2r)-n-[(1s)-1-{[(1s)-1-{[(1r)-1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2s,4r)-n,2,4-trimethyl-9-oxodecanamido]propanimidic acid)

3D PDB for NP0167887 ((2r)-n-[(1s)-1-{[(1s)-1-{[(1r)-1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2s,4r)-n,2,4-trimethyl-9-oxodecanamido]propanimidic acid)

SMILES for NP0167887 ((2r)-n-[(1s)-1-{[(1s)-1-{[(1r)-1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2s,4r)-n,2,4-trimethyl-9-oxodecanamido]propanimidic acid)

INCHI for NP0167887 ((2r)-n-[(1s)-1-{[(1s)-1-{[(1r)-1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2s,4r)-n,2,4-trimethyl-9-oxodecanamido]propanimidic acid)

Structure for NP0167887 ((2r)-n-[(1s)-1-{[(1s)-1-{[(1r)-1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2s,4r)-n,2,4-trimethyl-9-oxodecanamido]propanimidic acid)

3D Structure for NP0167887 ((2r)-n-[(1s)-1-{[(1s)-1-{[(1r)-1-(c-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]-3-phenyl-2-[(2s,4r)-n,2,4-trimethyl-9-oxodecanamido]propanimidic acid)