(s)-2-({(3s,8s)-7-(2,5-Dimethyl-oxazole-4-carbonyl)-3-[4-(4-trifluoromethyl-cyclohexyl-methoxy)-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-yl)-phenyl]-propionic acid methyl ester

HCID 66719606
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기본 정보

표준 SMILES
COC(=O)[C@H](Cc1ccc(-c2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)c1nc(C)oc1C)O[C@@H](c1ccc(OCC2CCC(C(F)(F)F)CC2)cc1)CO3
InChIKey
CRPGWTKVEKSREK-UGJAKMKKSA-N
분자식
C49H51F3N4O8
평균 분자량
880.9 g/mol

이름 및 식별자

우선 이름
(s)-2-({(3s,8s)-7-(2,5-Dimethyl-oxazole-4-carbonyl)-3-[4-(4-trifluoromethyl-cyclohexyl-methoxy)-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-yl)-phenyl]-propionic acid methyl ester
IUPAC
methyl (2S)-2-[[(3S,8S)-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-[[4-(trifluoromethyl)cyclohexyl]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)phenyl]propanoate

이름 및 동의어

SCHEMBL540075CRPGWTKVEKSREK-UGJAKMKKSA-N(s)-2-({(3s,8s)-7-(2,5-dimethyl-oxazole-4-carbonyl)-3-[4-(4-trifluoromethyl-cyclohexyl-methoxy)-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-yl)-phenyl]-propionic acid methyl ester

데이터베이스 식별자

PubChem CID
66719606

물성

구조 계산 물성

XLogP
9.1
극성 표면적
142 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
13
회전 가능 결합 수
12
무거운 원자 수
64

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