Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 07:13:57 UTC |
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Update Date | 2021-09-26 23:01:35 UTC |
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HMDB ID | HMDB0250248 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Ciluprevir |
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Description | Ciluprevir belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review a significant number of articles have been published on Ciluprevir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ciluprevir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ciluprevir is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | COC1=CC2=C(C=C1)C(OC1CC3N(C1)C(=O)C(CCCCCC=CC1CC1(NC3=O)C(O)=O)NC(=O)OC1CCCC1)=CC(=N2)C1=CSC(NC(C)C)=N1 InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50) |
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Synonyms | Value | Source |
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14-{[(cyclopentyloxy)(hydroxy)methylidene]amino}-2-hydroxy-18-[(7-methoxy-2-{2-[(propan-2-yl)imino]-2,3-dihydro-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-15-oxo-3,16-diazatricyclo[14.3.0.0,]nonadeca-2,7-diene-4-carboxylate | HMDB |
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Chemical Formula | C40H50N6O8S |
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Average Molecular Weight | 774.93 |
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Monoisotopic Molecular Weight | 774.341083768 |
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IUPAC Name | 14-{[(cyclopentyloxy)carbonyl]amino}-18-[(7-methoxy-2-{2-[(propan-2-yl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carboxylic acid |
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Traditional Name | 14-{[(cyclopentyloxy)carbonyl]amino}-18-({2-[2-(isopropylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl}oxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C=C1)C(OC1CC3N(C1)C(=O)C(CCCCCC=CC1CC1(NC3=O)C(O)=O)NC(=O)OC1CCCC1)=CC(=N2)C1=CSC(NC(C)C)=N1 |
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InChI Identifier | InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50) |
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InChI Key | PJZPDFUUXKKDNB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. |
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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 | Cyclic peptides |
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Alternative Parents | |
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Substituents | - Cyclic alpha peptide
- Macrolactam
- Alpha-amino acid or derivatives
- Quinoline
- Anisole
- Phenol ether
- 2,4-disubstituted 1,3-thiazole
- Alkyl aryl ether
- Cyclopropanecarboxylic acid or derivatives
- 1,3-thiazol-2-amine
- Cyclopropanecarboxylic acid
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Azole
- Carbamic acid ester
- Pyrrolidine
- Tertiary carboxylic acid amide
- Thiazole
- Lactam
- Carboxamide group
- Secondary carboxylic acid amide
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Ether
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Amine
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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