(S)-2-({(3S,8S)-3-[4-(3,4-Dichloro-benzyloxy)-phenyl]-7-dimethylsulfamoyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-amino)-3-[4-(2,3-dimethyl-pyridin-4-yloxy)-phenyl]-propionic acid (HCID 58327411)

기본 정보

표준 SMILES: Cc1nccc(Oc2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3S(=O)(=O)N(C)C)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
InChIKey: KBROHMHGMZZOEG-AMWAWJLMSA-N
분자식: C43H42Cl2N4O9S
평균 분자량: 861.8 g/mol
단동위원소 질량: 860.2049555

이름 및 식별자

우선 이름: (S)-2-({(3S,8S)-3-[4-(3,4-Dichloro-benzyloxy)-phenyl]-7-dimethylsulfamoyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-amino)-3-[4-(2,3-dimethyl-pyridin-4-yloxy)-phenyl]-propionic acid
IUPAC: (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(dimethylsulfamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid

이름 및 동의어

SCHEMBL2022340KBROHMHGMZZOEG-AMWAWJLMSA-N(S)-2-({(3S,8S)-3-[4-(3,4-Dichloro-benzyloxy)-phenyl]-7-dimethylsulfamoyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-amino)-3-[4-(2,3-dimethyl-pyridin-4-yloxy)-phenyl]-propionic acid

데이터베이스 식별자

PubChem CID: 58327411

물성

구조 계산 물성

XLogP: 7.1
극성 표면적: 165 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 12
회전 가능 결합 수: 13
무거운 원자 수: 59
형식 전하: 0
복잡도: 1,510

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