(R)-3-((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)propanoic acid

HCID 90279380
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기본 정보

표준 SMILES
CCn1c(C)c(C(=O)OCCC(=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
SBPHBJIDGJZHMY-HUESYALOSA-N
분자식
C55H60ClF3N6O9S3
평균 분자량
1,137.7 g/mol
단동위원소 질량
1,136.3224532

이름 및 식별자

우선 이름
(R)-3-((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)propanoic acid
IUPAC
3-[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]oxypropanoic acid

이름 및 동의어

SCHEMBL15872789SBPHBJIDGJZHMY-HUESYALOSA-N(R)-3-((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)propanoic acid

데이터베이스 식별자

PubChem CID
90279380

물성

구조 계산 물성

XLogP
8.1
극성 표면적
233 Ų
수소 결합 공여자 수
4
수소 결합 수용자 수
18
회전 가능 결합 수
22
무거운 원자 수
77

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