Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 10:15:00 UTC |
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Updated at | 2022-09-03 10:15:00 UTC |
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NP-MRD ID | NP0173159 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2r)-2-{[(2r)-3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid |
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Description | CHEMBL564258 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on CHEMBL564258. |
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Structure | CC(C)C[C@@H](N=C(O)[C@H](O)CC1=CC=C(OS(O)(=O)=O)C(Cl)=C1)C(=O)N1[C@H]2C[C@H](O)CC[C@H]2C[C@H]1C(O)=N[C@@H](CCCNC(N)=N)C=O InChI=1S/C30H45ClN6O10S/c1-16(2)10-22(36-28(42)25(40)12-17-5-8-26(21(31)11-17)47-48(44,45)46)29(43)37-23-14-20(39)7-6-18(23)13-24(37)27(41)35-19(15-38)4-3-9-34-30(32)33/h5,8,11,15-16,18-20,22-25,39-40H,3-4,6-7,9-10,12-14H2,1-2H3,(H,35,41)(H,36,42)(H4,32,33,34)(H,44,45,46)/t18-,19-,20+,22+,23-,24-,25+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H45ClN6O10S |
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Average Mass | 717.2300 Da |
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Monoisotopic Mass | 716.26064 Da |
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IUPAC Name | (2S,3aS,6R,7aS)-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-{[(2R)-3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid |
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Traditional Name | (2S,3aS,6R,7aS)-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-{[(2R)-3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C[C@@H](N=C(O)[C@H](O)CC1=CC=C(OS(O)(=O)=O)C(Cl)=C1)C(=O)N1[C@H]2C[C@H](O)CC[C@H]2C[C@H]1C(O)=N[C@@H](CCCNC(N)=N)C=O |
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InChI Identifier | InChI=1S/C30H45ClN6O10S/c1-16(2)10-22(36-28(42)25(40)12-17-5-8-26(21(31)11-17)47-48(44,45)46)29(43)37-23-14-20(39)7-6-18(23)13-24(37)27(41)35-19(15-38)4-3-9-34-30(32)33/h5,8,11,15-16,18-20,22-25,39-40H,3-4,6-7,9-10,12-14H2,1-2H3,(H,35,41)(H,36,42)(H4,32,33,34)(H,44,45,46)/t18-,19-,20+,22+,23-,24-,25+/m0/s1 |
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InChI Key | CUWDICYBIPXADQ-ADSAJTLWSA-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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
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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 | Dipeptides |
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Alternative Parents | |
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Substituents | - Alpha-dipeptide
- Leucine or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Phenylsulfate
- Alpha-amino acid or derivatives
- Arylsulfate
- Indole or derivatives
- Phenoxy compound
- N-acylpyrrolidine
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine-2-carboxamide
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Fatty amide
- Fatty acyl
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Benzenoid
- Tertiary carboxylic acid amide
- Pyrrolidine
- Cyclic alcohol
- Organic sulfuric acid or derivatives
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Guanidine
- Organic 1,3-dipolar compound
- Carboximidamide
- Organoheterocyclic compound
- Propargyl-type 1,3-dipolar organic compound
- Azacycle
- Organic oxygen compound
- Organooxygen compound
- Organopnictogen compound
- Organochloride
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Alcohol
- Organohalogen compound
- Organic oxide
- Hydrocarbon derivative
- Aldehyde
- 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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