Basic information
- CAS
402958-98-9- Standard SMILES
CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O- InChIKey
GUDVCEUDUGFATD-OOOLTRJPSA-N- Molecular formula
- C27H39N5O5
- Average molar mass
- 513.6 g/mol
- Monoisotopic mass
- 513.29511935
Overview
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Names & identifiers
- Preferred name
- (1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyloctahydrocyclopenta(c)pyrrole-1-carboxylic acid
- IUPAC
- (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
- English name
- Des[N-[(1S)-1-[2-(cyclopropylaMino)-2-oxoacetyl]butyl]carboxaMido] 1-Carboxy Telaprevir
- Molecular formula
- C27H39N5O5
- Molecular weight
- 513.63
Names & synonyms
(1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyloctahydrocyclopenta[c]pyrrole-1-carboxylic Acid(1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyloctahydrocyclopenta(c)pyrrole-1-carboxylic acidRefChem:394069402958-98-9(1S,3AR,6AS)-2-((S)-2-((S)-2-CYCLOHEXYL-2-(PYRAZINE-2-CARBOXAMIDO)ACETAMIDO)-3,3-DIMETHYLBUTANOYL)OCTAHYDROCYCLOPENTA[C]PYRROLE-1-CARBOXYLIC ACIDDes[N-[(1S)-1-[2-(cyclopropylamino)-2-oxoacetyl]butyl]carboxamido] 1-Carboxy TelaprevirMFCD19105536(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acidGUDVCEUDUGFATD-OOOLTRJPSA-NC27H39N5O5(1S,3aR,6aS)-2-[(S)-2-[(S)-2-Cyclohexyl-2-(pyrazine-2-carboxamido)acetamido]-3,3-dimethylbutanoyl]octahydrocyclopenta[c]pyrrole-1-carboxylic AcidSCHEMBL329034
Show more names
Telaprevir impurity 2
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 868
Physicochemical properties
- Melting point
- 120 oC · >120oC (dec.)
- Boiling point
- 818 ℃ · 818℃
- Density
- 1.238 · 1.238
- Flash point
- 448 ℃ · 448℃
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 3.34 · 3.34±0.20(Predicted)
- form
- Solid
- color
- Off-White
Chemistry & industry
Applications
UsesAn intermediate in the preparation of Telaprevir (T015650) as hepatitis C virus (HCV) protease inhibitor. It is a COVID19-related research product.
Suppliers32 total
上海策嵘生物科技有限公司[email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
广州市亿邦医药科技有限公司+86 (20) 28996708,29078958,28139708,29076128,28133708,28139728,28139738,28133718,021-31663278,021-31663578,021-60538387
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
百盛HK进出口有限公司+86-18068513926
北京伊诺凯科技有限公司15652467323 · [email protected]
上海悠宁资源化学科技有限公司021-50454025 18930054025
上海孚一生物科技有限公司+86 (21) 61124340
苏州美石生物科技有限公司1173954148q · [email protected]
Related reactions
1 records
Compound notes
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