Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:54:46 UTC |
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Updated at | 2022-09-12 16:54:46 UTC |
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NP-MRD ID | NP0331004 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid |
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Description | N-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]Hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid is found in Scutia buxifolia. N-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]Hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid is a very strong basic compound (based on its pKa). |
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Structure | CCC(C)CC(N(C)C)C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)C(O)C1=CC=CC=C1)C(C)C InChI=1S/C32H44N4O5/c1-7-21(4)19-25(36(5)6)30(38)35-27-29(20(2)3)41-24-15-13-22(14-16-24)17-18-33-31(39)26(34-32(27)40)28(37)23-11-9-8-10-12-23/h8-18,20-21,25-29,37H,7,19H2,1-6H3,(H,33,39)(H,34,40)(H,35,38) |
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Synonyms | Value | Source |
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N-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidate | Generator |
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Chemical Formula | C32H44N4O5 |
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Average Mass | 564.7270 Da |
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Monoisotopic Mass | 564.33117 Da |
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IUPAC Name | 2-(dimethylamino)-N-{7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl}-4-methylhexanamide |
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Traditional Name | 2-(dimethylamino)-N-{7-[hydroxy(phenyl)methyl]-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl}-4-methylhexanamide |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)CC(N(C)C)C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)C(O)C1=CC=CC=C1)C(C)C |
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InChI Identifier | InChI=1S/C32H44N4O5/c1-7-21(4)19-25(36(5)6)30(38)35-27-29(20(2)3)41-24-15-13-22(14-16-24)17-18-33-31(39)26(34-32(27)40)28(37)23-11-9-8-10-12-23/h8-18,20-21,25-29,37H,7,19H2,1-6H3,(H,33,39)(H,34,40)(H,35,38) |
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InChI Key | LXADJSSMLIATRP-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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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 |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Cyclic peptides |
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Alternative Parents | |
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Substituents | - Cyclic alpha peptide
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Cyclic carboximidic acid
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Carboximidic acid
- Carboximidic acid derivative
- Ether
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organonitrogen compound
- Amine
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic alcohol
- Alcohol
- Organic nitrogen compound
- Organopnictogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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