(S)-2-({(3S,8S)-7-cyclobutylcarbamoyl-3-[4-(3,4-dichloro-benzyloxy)-phenyl]-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 methyl ester (HCID 67249151)

기본 정보

표준 SMILES: COC(=O)[C@H](Cc1ccc(Oc2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)NC1CCC1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
InChIKey: HZZBQYVHDIPZRN-FXJHBLCXSA-N
분자식: C47H46Cl2N4O8
평균 분자량: 865.8 g/mol

이름 및 식별자

우선 이름: (S)-2-({(3S,8S)-7-cyclobutylcarbamoyl-3-[4-(3,4-dichloro-benzyloxy)-phenyl]-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 methyl ester
IUPAC: methyl (2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-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]propanoate

이름 및 동의어

SCHEMBL2017012HZZBQYVHDIPZRN-FXJHBLCXSA-N(S)-2-({(3S,8S)-7-cyclobutylcarbamoyl-3-[4-(3,4-dichloro-benzyloxy)-phenyl]-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 methyl ester

데이터베이스 식별자

PubChem CID: 67249151

물성

구조 계산 물성

XLogP: 8.5
극성 표면적: 138 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 9
회전 가능 결합 수: 13
무거운 원자 수: 61
형식 전하: 0
복잡도: 1,460

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