(S)-2-{[(3S,8S)-3-[4-(3,4-Dimethyl-benzyloxy)-phenyl]-7-(2,5-dimethyl-oxazole-4-carbonyl)-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 58327384
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기본 정보

표준 SMILES
Cc1nc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OCc3ccc(C)c(C)c3)cc2)O4)c(C)o1
InChIKey
SOARICWEHVFJPG-TVAVRQBESA-N
분자식
C49H48N4O8
평균 분자량
820.9 g/mol

이름 및 식별자

우선 이름
(S)-2-{[(3S,8S)-3-[4-(3,4-Dimethyl-benzyloxy)-phenyl]-7-(2,5-dimethyl-oxazole-4-carbonyl)-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-[(3,4-dimethylphenyl)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

SCHEMBL539704CHEMBL3947153SOARICWEHVFJPG-TVAVRQBESA-NBDBM190044US9175003, 217(S)-2-{[(3S,8S)-3-[4-(3,4-Dimethyl-benzyloxy)-phenyl]-7-(2,5-dimethyl-oxazole-4-carbonyl)-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
58327384
ChEMBL
CHEMBL3947153

물성

구조 계산 물성

XLogP
8.2
극성 표면적
153 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
10
회전 가능 결합 수
11
무거운 원자 수
61

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(S)-2-{[(3S,8S)-3-[4-(3,4-Dimethyl-benzyloxy)-phenyl]-7-(2,5-dimethyl-oxazole-4-carbonyl)-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 58327384)｜Huagongshe