(R)-(((5-(4-chlorophenyl)-1-ethyl-4-(3-(4-(4-(4-((4-(4-hydroxypiperidin-1-yl)-1-(phenylthio)butan-2-yl)amino)-3-((trifluoromethyl) sulfonyl)phenylsulfonamido)phenyl)piperazin-1-yl)phenyl)-2-methyl-1H-pyrrole-3-carbonyl)oxy)methyl)phosphonic acid
기본 정보
- 표준 SMILES
CCn1c(C)c(C(=O)OCP(=O)(O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1- InChIKey
QDKVKIXEHFJNJO-VQJSHJPSSA-N- 분자식
- C53H59ClF3N6O10PS3
- 평균 분자량
- 1,159.7 g/mol
- 단동위원소 질량
- 1,158.2833048
이름 및 식별자
- 우선 이름
- (R)-(((5-(4-chlorophenyl)-1-ethyl-4-(3-(4-(4-(4-((4-(4-hydroxypiperidin-1-yl)-1-(phenylthio)butan-2-yl)amino)-3-((trifluoromethyl) sulfonyl)phenylsulfonamido)phenyl)piperazin-1-yl)phenyl)-2-methyl-1H-pyrrole-3-carbonyl)oxy)methyl)phosphonic acid
- IUPAC
- [5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carbonyl]oxymethylphosphonic acid
이름 및 동의어
SCHEMBL15873190QDKVKIXEHFJNJO-VQJSHJPSSA-N(R)-(((5-(4-chlorophenyl)-1-ethyl-4-(3-(4-(4-(4-((4-(4-hydroxypiperidin-1-yl)-1-(phenylthio)butan-2-yl)amino)-3-((trifluoromethyl) sulfonyl)phenylsulfonamido)phenyl)piperazin-1-yl)phenyl)-2-methyl-1H-pyrrole-3-carbonyl)oxy)methyl)phosphonic acid
데이터베이스 식별자
- PubChem CID
- 76903305
물성
구조 계산 물성
- XLogP
- 6.9
- 극성 표면적
- 253 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 19
- 회전 가능 결합 수
- 21
- 무거운 원자 수
- 77
- 형식 전하
- 0
- 복잡도
- 2,150
관련 반응
1건
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