| Record Information |
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| Version | 2.0 |
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| Created at | 2020-12-09 01:24:58 UTC |
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| Updated at | 2021-07-15 16:47:34 UTC |
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| NP-MRD ID | NP0003860 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Dysideaproline E |
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| Provided By | NPAtlas |
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| Description | 4,4-Dichloro-N,3-dimethyl-N-{4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}butanamide belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Dysideaproline E is found in Dysidea sp. and Unknown sp.. Based on a literature review very few articles have been published on 4,4-dichloro-N,3-dimethyl-N-{4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}butanamide. |
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| Structure | [H]C1=C([H])N=C(S1)[C@]1([H])N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])(Cl)Cl)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] InChI=1S/C19H29Cl2N3O2S/c1-12(2)10-15(23(4)16(25)11-13(3)17(20)21)19(26)24-8-5-6-14(24)18-22-7-9-27-18/h7,9,12-15,17H,5-6,8,10-11H2,1-4H3/t13-,14-,15+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C19H29Cl2N3O2S |
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| Average Mass | 434.4200 Da |
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| Monoisotopic Mass | 433.13575 Da |
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| IUPAC Name | (3R)-4,4-dichloro-N,3-dimethyl-N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]butanamide |
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| Traditional Name | (3R)-4,4-dichloro-N,3-dimethyl-N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]butanamide |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)CC(N(C)C(=O)CC(C)C(Cl)Cl)C(=O)N1CCCC1C1=NC=CS1 |
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| InChI Identifier | InChI=1S/C19H29Cl2N3O2S/c1-12(2)10-15(23(4)16(25)11-13(3)17(20)21)19(26)24-8-5-6-14(24)18-22-7-9-27-18/h7,9,12-15,17H,5-6,8,10-11H2,1-4H3 |
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| InChI Key | ANUFTPMAINMTEZ-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | | Species Name | Source | Reference |
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| Dysidea sp. | - | | | Unknown sp. | NPAtlas | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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 | Leucine and derivatives |
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| Alternative Parents | |
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| Substituents | - Leucine or derivatives
- N-acylpyrrolidine
- N-acyl-amine
- Azole
- Heteroaromatic compound
- Pyrrolidine
- Tertiary carboxylic acid amide
- Thiazole
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Alkyl chloride
- Alkyl halide
- 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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