(S)-2-({(3S,8S)-7-(2,5-Dimethyl-oxazole-4-carbonyl)-3-[4-(3-methyl-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-yl)-phenyl]-propionic acid

HCID 49800413
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기본 정보

표준 SMILES
Cc1cccc(COc2ccc([C@H]3COc4cc5c(cc4O3)CN(C(=O)c3nc(C)oc3C)[C@H](C(=O)N[C@@H](Cc3ccc(-c4ccnc(C)c4C)cc3)C(=O)O)C5)cc2)c1
InChIKey
MPIMPAASGXZIGL-WRUZSIFFSA-N
분자식
C48H46N4O8
평균 분자량
806.9 g/mol

이름 및 식별자

우선 이름
(S)-2-({(3S,8S)-7-(2,5-Dimethyl-oxazole-4-carbonyl)-3-[4-(3-methyl-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-yl)-phenyl]-propionic acid
IUPAC
(2S)-2-[[(3S,8S)-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-[(3-methylphenyl)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]propanoic acid

이름 및 동의어

SCHEMBL540103MPIMPAASGXZIGL-WRUZSIFFSA-N(S)-2-({(3S,8S)-7-(2,5-Dimethyl-oxazole-4-carbonyl)-3-[4-(3-methyl-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-yl)-phenyl]-propionic acid(S)-2-({(3S,8S)-7-(2,5-Dimethyl-oxazole-4-carbonyl)-3-[4-(3-methyl-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-yl)phenyl]-propionic acid

데이터베이스 식별자

PubChem CID
49800413

물성

구조 계산 물성

XLogP
7.8
극성 표면적
153 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
10
회전 가능 결합 수
11
무거운 원자 수
60

관련 반응

3건
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