(3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
기본 정보
- CAS
757246-87-0- 표준 SMILES
CC(C)[C@H](NC(=O)CCCCc1nn[nH]n1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)N[C@@H](C)c1ccccc1)C(C)C- InChIKey
TVBAVQXPBOPRPO-VKGHWOSCSA-N- 분자식
- C37H53F2N9O6
- 평균 분자량
- 757.9 g/mol
- 단동위원소 질량
- 757.40868677
이름 및 식별자
- 우선 이름
- (3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
- IUPAC
- (3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
이름 및 동의어
757246-87-0AC1NUZLRDTXSID00420582(1S,3aR,6aS)-N-(5,5-Difluoro-1,2-dioxo-1-{[(1S)-1-phenylethyl]amino}pentan-3-yl)-2-{N-[5-(2H-tetrazol-5-yl)pentanoyl]-L-valyl-L-valyl}octahydrocyclopenta[c]pyrrole-1-carboxamideCyclopenta[c]pyrrole-1-carboxamide, N-[1-oxo-5-(1H-tetrazol-5-yl)pentyl]-L-valyl-L-valyl-N-[1-(2,2-difluoroethyl)-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]octahydro-, (1S,3aR,6aS)- (9CI)
데이터베이스 식별자
- CAS
757246-87-0- PubChem CID
- 5497167
- DTXSID
DTXSID00420582
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 208 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 1,320
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