Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 04:21:05 UTC |
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Updated at | 2022-09-10 04:21:05 UTC |
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NP-MRD ID | NP0295401 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s)-3-{[(2r)-3-(3-chloro-4-methoxyphenyl)-1-hydroxy-2-{[(2e)-1-hydroxy-4-(4-hydroxy-3-methyl-5-phenyloxolan-2-yl)but-2-en-1-ylidene]amino}propylidene]amino}-2-methylpropanoic acid |
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Description | (2S)-3-{[(2R)-3-(3-chloro-4-methoxyphenyl)-1-hydroxy-2-{[(2E)-1-hydroxy-4-(4-hydroxy-3-methyl-5-phenyloxolan-2-yl)but-2-en-1-ylidene]amino}propylidene]amino}-2-methylpropanoic acid belongs to the class of organic compounds known as hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component. Based on a literature review very few articles have been published on (2S)-3-{[(2R)-3-(3-chloro-4-methoxyphenyl)-1-hydroxy-2-{[(2E)-1-hydroxy-4-(4-hydroxy-3-methyl-5-phenyloxolan-2-yl)but-2-en-1-ylidene]amino}propylidene]amino}-2-methylpropanoic acid. |
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Structure | COC1=CC=C(C[C@@H](N=C(O)\C=C\CC2OC(C(O)C2C)C2=CC=CC=C2)C(O)=NC[C@H](C)C(O)=O)C=C1Cl InChI=1S/C29H35ClN2O7/c1-17(29(36)37)16-31-28(35)22(15-19-12-13-24(38-3)21(30)14-19)32-25(33)11-7-10-23-18(2)26(34)27(39-23)20-8-5-4-6-9-20/h4-9,11-14,17-18,22-23,26-27,34H,10,15-16H2,1-3H3,(H,31,35)(H,32,33)(H,36,37)/b11-7+/t17-,18?,22+,23?,26?,27?/m0/s1 |
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Synonyms | Value | Source |
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(2S)-3-{[(2R)-3-(3-chloro-4-methoxyphenyl)-1-hydroxy-2-{[(2E)-1-hydroxy-4-(4-hydroxy-3-methyl-5-phenyloxolan-2-yl)but-2-en-1-ylidene]amino}propylidene]amino}-2-methylpropanoate | Generator |
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Chemical Formula | C29H35ClN2O7 |
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Average Mass | 559.0600 Da |
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Monoisotopic Mass | 558.21328 Da |
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IUPAC Name | (2S)-3-{[(2R)-3-(3-chloro-4-methoxyphenyl)-1-hydroxy-2-{[(2E)-1-hydroxy-4-(4-hydroxy-3-methyl-5-phenyloxolan-2-yl)but-2-en-1-ylidene]amino}propylidene]amino}-2-methylpropanoic acid |
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Traditional Name | (2S)-3-{[(2R)-3-(3-chloro-4-methoxyphenyl)-1-hydroxy-2-{[(2E)-1-hydroxy-4-(4-hydroxy-3-methyl-5-phenyloxolan-2-yl)but-2-en-1-ylidene]amino}propylidene]amino}-2-methylpropanoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C[C@@H](N=C(O)\C=C\CC2OC(C(O)C2C)C2=CC=CC=C2)C(O)=NC[C@H](C)C(O)=O)C=C1Cl |
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InChI Identifier | InChI=1S/C29H35ClN2O7/c1-17(29(36)37)16-31-28(35)22(15-19-12-13-24(38-3)21(30)14-19)32-25(33)11-7-10-23-18(2)26(34)27(39-23)20-8-5-4-6-9-20/h4-9,11-14,17-18,22-23,26-27,34H,10,15-16H2,1-3H3,(H,31,35)(H,32,33)(H,36,37)/b11-7+/t17-,18?,22+,23?,26?,27?/m0/s1 |
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InChI Key | OSTVPMZLVSKYIL-XLXNHWAGSA-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 hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Peptidomimetics |
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Sub Class | Hybrid peptides |
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Direct Parent | Hybrid glycopeptides |
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Alternative Parents | |
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Substituents | - Hybrid glycopeptide
- Glycosyl compound
- C-glycosyl compound
- Pentose monosaccharide
- Amphetamine or derivatives
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- Halobenzene
- Chlorobenzene
- Alkyl aryl ether
- Benzenoid
- Monosaccharide
- Monocyclic benzene moiety
- Aryl halide
- Aryl chloride
- Tetrahydrofuran
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Carbonyl group
- 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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