| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 05:29:34 UTC |
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| Updated at | 2022-09-08 05:29:34 UTC |
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| NP-MRD ID | NP0262611 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2s)-2-[(2s)-2-[(2e)-3-methoxy-n-methylbut-2-enamido]-3-(4-methoxyphenyl)-n-methylpropanamido]-n,4-dimethyl-n-[(2s,3s)-3-methyl-1-oxo-1-[(2s)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]pentanamide |
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| Description | Lyngbyapeptin A belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. (2s)-2-[(2s)-2-[(2e)-3-methoxy-n-methylbut-2-enamido]-3-(4-methoxyphenyl)-n-methylpropanamido]-n,4-dimethyl-n-[(2s,3s)-3-methyl-1-oxo-1-[(2s)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]pentanamide was first documented in 2010 (PMID: 20704304). Based on a literature review very few articles have been published on Lyngbyapeptin A. |
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| Structure | CC[C@H](C)[C@H](N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC1=CC=C(OC)C=C1)N(C)C(=O)\C=C(/C)OC)C(=O)N1CCC[C@H]1C1=NC=CS1 InChI=1S/C37H55N5O6S/c1-11-25(4)33(37(46)42-19-12-13-29(42)34-38-18-20-49-34)41(8)36(45)30(21-24(2)3)40(7)35(44)31(39(6)32(43)22-26(5)47-9)23-27-14-16-28(48-10)17-15-27/h14-18,20,22,24-25,29-31,33H,11-13,19,21,23H2,1-10H3/b26-22+/t25-,29-,30-,31-,33-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C37H55N5O6S |
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| Average Mass | 697.9400 Da |
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| Monoisotopic Mass | 697.38731 Da |
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| IUPAC Name | (2S)-2-[(2S)-2-[(2E)-3-methoxy-N-methylbut-2-enamido]-3-(4-methoxyphenyl)-N-methylpropanamido]-N,4-dimethyl-N-[(2S,3S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]pentanamide |
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| Traditional Name | (2S)-2-[(2S)-2-[(2E)-3-methoxy-N-methylbut-2-enamido]-3-(4-methoxyphenyl)-N-methylpropanamido]-N,4-dimethyl-N-[(2S,3S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]pentanamide |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@H](C)[C@H](N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC1=CC=C(OC)C=C1)N(C)C(=O)\C=C(/C)OC)C(=O)N1CCC[C@H]1C1=NC=CS1 |
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| InChI Identifier | InChI=1S/C37H55N5O6S/c1-11-25(4)33(37(46)42-19-12-13-29(42)34-38-18-20-49-34)41(8)36(45)30(21-24(2)3)40(7)35(44)31(39(6)32(43)22-26(5)47-9)23-27-14-16-28(48-10)17-15-27/h14-18,20,22,24-25,29-31,33H,11-13,19,21,23H2,1-10H3/b26-22+/t25-,29-,30-,31-,33-/m0/s1 |
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| InChI Key | HTBQLUDZPAANPB-WMQQFFOQSA-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 phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Phenylalanine and derivatives |
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| Alternative Parents | |
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| Substituents | - Phenylalanine or derivatives
- Leucine or derivatives
- Isoleucine or derivatives
- Amphetamine or derivatives
- Phenoxy compound
- Anisole
- N-acylpyrrolidine
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- N-acyl-amine
- Benzenoid
- Azole
- Heteroaromatic compound
- Pyrrolidine
- Tertiary carboxylic acid amide
- Thiazole
- Vinylogous ester
- Carboxamide group
- Azacycle
- Ether
- Organoheterocyclic compound
- Organonitrogen compound
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Organic oxide
- Organic nitrogen compound
- Hydrocarbon derivative
- 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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