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 10:45:30 UTC |
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Update Date | 2021-09-26 23:05:32 UTC |
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HMDB ID | HMDB0252742 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Glecaprevir |
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Description | Glecaprevir, also known as ABT-493, 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 Glecaprevir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glecaprevir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glecaprevir 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 | CC(C)(C)C1NC(=O)OC2CCCC2OCC=CC(F)(F)C2=NC3=CC=CC=C3N=C2OC2CC(N(C2)C1=O)C(=O)NC1(CC1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1 InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51) |
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Synonyms | |
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Chemical Formula | C38H46F4N6O9S |
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Average Molecular Weight | 838.87 |
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Monoisotopic Molecular Weight | 838.298310911 |
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IUPAC Name | 26-tert-butyl-N-[2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetraazapentacyclo[26.2.1.0^{3,12}.0^{5,10}.0^{18,22}]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide |
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Traditional Name | 26-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropylsulfonyl)carbamoyl]cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetraazapentacyclo[26.2.1.0^{3,12}.0^{5,10}.0^{18,22}]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)C1NC(=O)OC2CCCC2OCC=CC(F)(F)C2=NC3=CC=CC=C3N=C2OC2CC(N(C2)C1=O)C(=O)NC1(CC1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1 |
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InChI Identifier | InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51) |
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InChI Key | MLSQGNCUYAMAHD-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
- N-acyl-alpha amino acid or derivatives
- Macrolactam
- Alpha-amino acid amide
- Diazanaphthalene
- Quinoxaline
- Alpha-amino acid or derivatives
- Pyrrolidine-2-carboxamide
- Pyrrolidine carboxylic acid or derivatives
- Alkyl aryl ether
- Benzenoid
- Pyrazine
- Cyclopropanecarboxylic acid or derivatives
- Heteroaromatic compound
- Aminosulfonyl compound
- Carbamic acid ester
- Tertiary carboxylic acid amide
- Sulfonyl
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Pyrrolidine
- Secondary carboxylic acid amide
- Carbonic acid derivative
- Lactam
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl fluoride
- 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 274.739 | 30932474 | DeepCCS | [M-H]- | 272.848 | 30932474 | DeepCCS | [M-2H]- | 306.674 | 30932474 | DeepCCS | [M+Na]+ | 280.517 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized | Show more...
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