NP-MRD: Showing NP-Card for 9-(4-carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid (NP0309216)

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Record Information

Version

1.0

Created at

2022-09-11 03:39:37 UTC

Updated at

2022-09-11 03:39:37 UTC

NP-MRD ID

NP0309216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-(4-carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid

Description

9-(4-Carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 9-(4-Carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511542D          

 60 61  0  0  0  0            999 V2000
    1.9492    4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    6.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    6.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    7.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    7.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    8.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    7.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    6.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    6.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    5.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    6.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    4.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    5.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    3.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    3.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    2.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    1.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    2.7752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    1.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    1.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -1.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -2.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510   -1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761   -0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    2.5772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    3.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    3.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    3.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    4.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944    2.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    3.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580    2.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193   -1.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -1.0816    0.0000 O   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  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 18 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 36 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END

     RDKit          3D

122123  0  0  0  0  0  0  0  0999 V2000
   -4.7364    6.5356   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    7.5582   -1.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    8.0302   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979    9.4535   -0.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    7.1374    0.7741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    5.9260    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    5.1860    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    3.9420    1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488    2.9662    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503    1.7285    0.1888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3353    0.8612   -0.8484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    0.8953   -1.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    1.2186   -2.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527    0.6283   -1.4721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4605    1.2282   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398   -0.8911   -1.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5594   -1.0222   -1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3474   -1.6110   -1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   -0.4804   -2.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979   -1.4840   -0.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -2.5254    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651   -2.3406    1.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4497   -3.4372   -0.7745 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2144   -4.2217   -2.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -5.8371   -1.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8447   -1.2550   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.4551   -1.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2266   -1.6384    1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    0.4759    1.3074 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1243    0.7852    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    0.3202    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    0.6493    2.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    1.5609    3.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6996    0.1979    2.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -0.7016    1.2002 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0309216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CCCCNC(N)=N)NC(=O)C(C)C(NC(=O)C(=CC)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H62N8O10/c1-8-32-39(55)49-35(41(58)59)27(5)37(53)47-30(16-12-13-21-45-42(43)44)38(54)46-29(26(4)36(52)48-31(40(56)57)19-20-34(51)50(32)6)18-17-24(2)22-25(3)33(60-7)23-28-14-10-9-11-15-28/h8-11,14-15,17-18,22,25-27,29-31,33,35H,12-13,16,19-21,23H2,1-7H3,(H,46,54)(H,47,53)(H,48,52)(H,49,55)(H,56,57)(H,58,59)(H4,43,44,45)

> <INCHI_KEY>
YCFHEUGHSRSOFR-UHFFFAOYSA-N

> <FORMULA>
C42H62N8O10

> <MOLECULAR_WEIGHT>
839.004

> <EXACT_MASS>
838.458890228

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
89.12000494391853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(4-carbamimidamidobutyl)-2-ethylidene-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
-0.7177635639358663

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.622120066544253

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.016518586313272

> <JCHEM_PKA_STRONGEST_BASIC>
11.869663668006202

> <JCHEM_POLAR_SURFACE_AREA>
282.44

> <JCHEM_REFRACTIVITY>
235.58060000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(4-carbamimidamidobutyl)-2-ethylidene-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       3.638   8.972   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.050  10.456   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.971  11.554   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.383  13.038   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.874  13.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.286  14.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.777  15.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.856  14.194   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.444  12.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.953  12.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.480  11.169   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.401  12.268   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.068   9.685   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.423   9.300   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.502  10.398   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.835   7.816   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.326   7.431   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.737   5.947   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.202   6.061   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.619   4.635   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.877   4.269   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.794   3.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.461   2.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.873   3.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.207   2.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.541   3.640   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.874   2.870   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.208   3.640   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.208   5.180   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       7.542   2.870   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      -2.094   1.982   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -3.519   1.399   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.737   2.342   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.727  -0.127   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.510  -1.070   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.152  -0.710   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -5.360  -2.236   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -6.786  -2.819   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.993  -4.345   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.003  -1.876   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.429  -2.459   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.636  -3.985   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -7.795  -0.350   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -6.370   0.233   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.013   0.593   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.438   0.010   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.805   2.119   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.380   2.702   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.172   4.228   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      -5.747   4.811   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      -5.539   6.337   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.756   7.280   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.113   6.920   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.939   8.450   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.390   5.171   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.182   6.697   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -9.815   4.588   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -3.935  -1.653   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.143  -3.179   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.439  -2.019   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   53                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   22   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   58                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   18   54                                                  
CONECT   54   53                                                            
CONECT   55   49   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   36   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

View in JSmol

Synonyms

Value	Source
9-(4-Carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylate	Generator

Chemical Formula

C₄₂H₆₂N₈O₁₀

Average Mass

839.0040 Da

Monoisotopic Mass

838.45889 Da

IUPAC Name

9-(4-carbamimidamidobutyl)-2-ethylidene-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid

Traditional Name

9-(4-carbamimidamidobutyl)-2-ethylidene-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CCCCNC(N)=N)NC(=O)C(C)C(NC(=O)C(=CC)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C42H62N8O10/c1-8-32-39(55)49-35(41(58)59)27(5)37(53)47-30(16-12-13-21-45-42(43)44)38(54)46-29(26(4)36(52)48-31(40(56)57)19-20-34(51)50(32)6)18-17-24(2)22-25(3)33(60-7)23-28-14-10-9-11-15-28/h8-11,14-15,17-18,22,25-27,29-31,33,35H,12-13,16,19-21,23H2,1-7H3,(H,46,54)(H,47,53)(H,48,52)(H,49,55)(H,56,57)(H,58,59)(H4,43,44,45)

InChI Key

YCFHEUGHSRSOFR-UHFFFAOYSA-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 hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Hydrocarbon derivative
Organopnictogen compound
Imine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.42	ALOGPS
logP	-0.72	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	11.87	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	282.44 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	235.58 m³·mol⁻¹	ChemAxon
Polarizability	89.12 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

85212144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-(4-carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid (NP0309216)

MOL for NP0309216 (9-(4-carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D MOL for NP0309216 (9-(4-carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D SDF for NP0309216 (9-(4-carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D-SDF for NP0309216 (9-(4-carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

PDB for NP0309216 (9-(4-carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D PDB for NP0309216 (9-(4-carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

SMILES for NP0309216 (9-(4-carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

INCHI for NP0309216 (9-(4-carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

Structure for NP0309216 (9-(4-carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D Structure for NP0309216 (9-(4-carbamimidamidobutyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)