| Record Information |
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| Version | 2.0 |
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| Created at | 2024-01-04 04:21:08 UTC |
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| Updated at | 2024-09-03 04:18:46 UTC |
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| NP-MRD ID | NP0332305 |
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| Natural Product DOI | https://doi.org/10.57994/1507 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | asterripeptide B |
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| Description | Asterripeptide B 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 asterripeptide B. |
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| Structure | [H][C@]1(CCCN1C(=O)\C=C\C1=CC=CC=C1)C(=O)N1C(=O)[C@]([H])(CC(C)C)NC(=O)[C@@]1([H])CC1=CC=CC=C1 InChI=1S/C29H33N3O4/c1-20(2)18-23-28(35)32(25(27(34)30-23)19-22-12-7-4-8-13-22)29(36)24-14-9-17-31(24)26(33)16-15-21-10-5-3-6-11-21/h3-8,10-13,15-16,20,23-25H,9,14,17-19H2,1-2H3,(H,30,34)/b16-15+/t23-,24-,25+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C29H33N3O4 |
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| Average Mass | 487.6000 Da |
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| Monoisotopic Mass | 487.24711 Da |
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| IUPAC Name | (3S,6R)-6-benzyl-3-(2-methylpropyl)-1-[(2S)-1-[(2E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]piperazine-2,5-dione |
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| Traditional Name | (3S,6R)-6-benzyl-3-(2-methylpropyl)-1-[(2S)-1-[(2E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]piperazine-2,5-dione |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@]1(CCCN1C(=O)\C=C\C1=CC=CC=C1)C(=O)N1C(=O)[C@]([H])(CC(C)C)NC(=O)[C@@]1([H])CC1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C29H33N3O4/c1-20(2)18-23-28(35)32(25(27(34)30-23)19-22-12-7-4-8-13-22)29(36)24-14-9-17-31(24)26(33)16-15-21-10-5-3-6-11-21/h3-8,10-13,15-16,20,23-25H,9,14,17-19H2,1-2H3,(H,30,34)/b16-15+/t23-,24-,25+/m0/s1 |
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| InChI Key | PUCWFLDJVAXJSU-APZFEMMYSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-01-04 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-01-04 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-01-04 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-01-04 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-01-04 | View Spectrum |
| | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| | 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 | This compound 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
- Cinnamic acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- 2,5-dioxopiperazine
- Pyrrolidine-2-carboxamide
- Pyrrolidine carboxylic acid or derivatives
- N-acylpyrrolidine
- Dioxopiperazine
- Fatty acyl
- Benzenoid
- Piperazine
- Carboxylic acid imide, n-substituted
- N-acyl-amine
- Fatty amide
- 1,4-diazinane
- Monocyclic benzene moiety
- Tertiary carboxylic acid amide
- Pyrrolidine
- Dicarboximide
- Carboxylic acid imide
- Lactam
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- 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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