(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
ノート反応
部分構造検索類似構造を探す

基本情報

標準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
分子式
C49H48N4O8
平均分子量
820.9 g/mol

名称と識別子

優先名称
(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

名称と別名

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

データベース識別子

PubChem CID
58327384
ChEMBL
CHEMBL3947153

物性

構造計算による物性

XLogP
8.2
極性表面積
153 Ų
水素結合供与体数
2
水素結合受容体数
10
回転可能結合数
11
重原子数
61

関連反応

3 件
反応記録を作成

化合物ノート

読み込み中…