Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 15:37:25 UTC |
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Updated at | 2022-09-05 15:37:25 UTC |
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NP-MRD ID | NP0215862 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-(5-carbamimidamido-1-oxopentan-2-yl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-phenylbutanoyl)pyrrolidine-2-carboximidic acid |
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Description | N-(5-carbamimidamido-1-oxopentan-2-yl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-phenylbutanoyl)pyrrolidine-2-carboximidic 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. Based on a literature review very few articles have been published on N-(5-carbamimidamido-1-oxopentan-2-yl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-phenylbutanoyl)pyrrolidine-2-carboximidic acid. |
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Structure | NC(=N)NCCCC(C=O)N=C(O)C1CCCN1C(=O)C(CCC1=CC=CC=C1)N=C(O)C(O)CC1=CC=C(O)C=C1 InChI=1S/C30H40N6O6/c31-30(32)33-16-4-8-22(19-37)34-27(40)25-9-5-17-36(25)29(42)24(15-12-20-6-2-1-3-7-20)35-28(41)26(39)18-21-10-13-23(38)14-11-21/h1-3,6-7,10-11,13-14,19,22,24-26,38-39H,4-5,8-9,12,15-18H2,(H,34,40)(H,35,41)(H4,31,32,33) |
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Synonyms | Value | Source |
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N-(5-Carbamimidamido-1-oxopentan-2-yl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-phenylbutanoyl)pyrrolidine-2-carboximidate | Generator |
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Chemical Formula | C30H40N6O6 |
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Average Mass | 580.6860 Da |
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Monoisotopic Mass | 580.30093 Da |
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IUPAC Name | N-(5-carbamimidamido-1-oxopentan-2-yl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-phenylbutanoyl)pyrrolidine-2-carboximidic acid |
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Traditional Name | N-(5-carbamimidamido-1-oxopentan-2-yl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-phenylbutanoyl)pyrrolidine-2-carboximidic acid |
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CAS Registry Number | Not Available |
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SMILES | NC(=N)NCCCC(C=O)N=C(O)C1CCCN1C(=O)C(CCC1=CC=CC=C1)N=C(O)C(O)CC1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C30H40N6O6/c31-30(32)33-16-4-8-22(19-37)34-27(40)25-9-5-17-36(25)29(42)24(15-12-20-6-2-1-3-7-20)35-28(41)26(39)18-21-10-13-23(38)14-11-21/h1-3,6-7,10-11,13-14,19,22,24-26,38-39H,4-5,8-9,12,15-18H2,(H,34,40)(H,35,41)(H4,31,32,33) |
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InChI Key | VBJAVXUALMEUNC-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 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. |
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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 | N-acyl-alpha amino acids and derivatives |
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Alternative Parents | |
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Substituents | - N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- N-acylpyrrolidine
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Tertiary carboxylic acid amide
- Pyrrolidine
- Secondary alcohol
- Guanidine
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- Carbonyl group
- Aldehyde
- Alcohol
- 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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