기본 정보
- CAS
402959-36-8- 표준 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- 분자식
- C36H55N7O6
- 평균 분자량
- 681.9 g/mol
이름 및 식별자
- 우선 이름
- 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
- 영어명
- (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
- 분자식
- C36H55N7O6
- 분자량
- 681.87
이름 및 동의어
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-carboxamideTelaprevir Hydroxy Impurity
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 183 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 49
- 형식 전하
- 0
- 복잡도
- 1,200
물리화학적 성질
- 끓는 점
- 1007 ℃ · 1007℃
- 밀도
- 1.25 · 1.25
- 인화점
- 563 ℃ · 563℃
- 용해도
- soluble in Dichloromethane, Methanol
- 산도 계수 (pKa)
- 11.909 · 11.909±0.46(predicted)
화학 및 산업
공급사5 곳
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