Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 22:04:35 UTC |
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Updated at | 2022-09-06 22:04:35 UTC |
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NP-MRD ID | NP0238650 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid |
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Description | 2-{9-Benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2-{9-Benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetic acid is a very strong basic compound (based on its pKa). |
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Structure | CCC=CCC1NC(=O)C(C)NC(=O)C(CC(O)=O)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CCCNC(=N)NC(=O)NC)NC(=O)C1C InChI=1S/C34H51N9O8/c1-6-7-9-15-23-20(2)28(46)40-24(16-12-17-37-33(35)42-34(51)36-4)32(50)43(5)26(18-22-13-10-8-11-14-22)31(49)41-25(19-27(44)45)30(48)38-21(3)29(47)39-23/h7-11,13-14,20-21,23-26H,6,12,15-19H2,1-5H3,(H,38,48)(H,39,47)(H,40,46)(H,41,49)(H,44,45)(H4,35,36,37,42,51) |
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Synonyms | Value | Source |
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2-{9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl}acetate | Generator |
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Chemical Formula | C34H51N9O8 |
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Average Mass | 713.8370 Da |
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Monoisotopic Mass | 713.38606 Da |
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IUPAC Name | 2-{9-benzyl-3,10,15-trimethyl-12-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-2,5,8,11,14-pentaoxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadecan-6-yl}acetic acid |
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Traditional Name | {9-benzyl-3,10,15-trimethyl-12-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-2,5,8,11,14-pentaoxo-16-(pent-2-en-1-yl)-1,4,7,10,13-pentaazacyclohexadecan-6-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC=CCC1NC(=O)C(C)NC(=O)C(CC(O)=O)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CCCNC(=N)NC(=O)NC)NC(=O)C1C |
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InChI Identifier | InChI=1S/C34H51N9O8/c1-6-7-9-15-23-20(2)28(46)40-24(16-12-17-37-33(35)42-34(51)36-4)32(50)43(5)26(18-22-13-10-8-11-14-22)31(49)41-25(19-27(44)45)30(48)38-21(3)29(47)39-23/h7-11,13-14,20-21,23-26H,6,12,15-19H2,1-5H3,(H,38,48)(H,39,47)(H,40,46)(H,41,49)(H,44,45)(H4,35,36,37,42,51) |
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InChI Key | OPFHYLNKVKPGNV-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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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 | Oligopeptides |
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Alternative Parents | |
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Substituents | - Alpha-oligopeptide
- Macrolactam
- Beta amino acid or derivatives
- Alpha-amino acid or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Tertiary carboxylic acid amide
- Carboxamide group
- Guanidine
- Lactam
- Carbonic acid derivative
- Urea
- Secondary carboxylic acid amide
- Carboxylic acid
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboximidamide
- Imine
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Organic oxygen compound
- Organopnictogen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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