Basic information
- CAS
402959-36-8- Standard SMILES
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1- InChIKey
FTZGWEAUHOMNIG-FAIVAVRGSA-N- Molecular formula
- C36H55N7O6
- Average molar mass
- 681.9 g/mol
Names & identifiers
- Preferred name
- Telaprevir, (alpha-ketoamide bond reduced)-
- IUPAC
- (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
- English name
- (1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl]octahydrocyclopenta[c]pyrrole-1-carboxamide
- Molecular formula
- C36H55N7O6
- Molecular weight
- 681.87
Names & synonyms
Telaprevir metabolite M3402959-36-8ZDU3WB34L8Telaprevir, (alpha-ketoamide bond reduced)-(3S,3aS,6aR)-2-((2S)-2-(((2S)-2-Cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl)amino)-3,3-dimethyl-butanoyl)-N-((1S)-1-(2-(cyclopropylamino)-1-hydroxy-2-oxo-ethyl)butyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta(C)pyrrole-3-carboxamideCyclopenta(C)pyrrole-1-carboxamide, (2S)-2-cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-((1S)-1-(2-(cyclopropylamino)-1-hydroxy-2-oxoethyl)butyl)octahydro-, (1S,3aR,6aS)-TELAPREVIR, (.ALPHA.-KETOAMIDE BOND REDUCED)-Cyclopenta[c]pyrrole-1-carboxamide, (2S)-2-cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl]octahydro-, (1S,3aR,6aS)-RefChem:203213(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 183 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 14
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,200
Physicochemical properties
- Boiling point
- 1007 ℃ · 1007℃
- Density
- 1.25 · 1.25
- Flash point
- 563 ℃ · 563℃
- solubility
- soluble in Dichloromethane, Methanol
- pka
- 11.909 · 11.909±0.46(predicted)
- FDA UNII
- 3 WB34L8 · ZDU3WB34L8
Chemistry & industry
Applications
UsesTelaprevir (T015650) derivative, a peptidomimetic inhibitor of hepatitis C virus protease. It is a COVID19-related research product.
Suppliers5 total
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
泰州同新生物医药科技有限公司0523-86818997 18652728585 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
南京克罗托鲁宁医药科技有限公司13382066392
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418684 +86-18949823763 · [email protected]
Related reactions
2 records
Compound notes
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