(S)-2-{[(3S,8S)-3-[4-(3,4-dichloro-benzyloxy)-phenyl]-7-(pyridine-2-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-yloxy)-phenyl]-propionic acid methyl ester (HCID 66719853)

基本情報

標準SMILES: COC(=O)[C@H](Cc1ccc(Oc2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)c1ccccn1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
InChIKey: ODAKQBULVXCIQT-MUAFYUNISA-N
分子式: C48H42Cl2N4O8
平均分子量: 873.8 g/mol

名称と識別子

優先名称: (S)-2-{[(3S,8S)-3-[4-(3,4-dichloro-benzyloxy)-phenyl]-7-(pyridine-2-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-yloxy)-phenyl]-propionic acid methyl ester
IUPAC: methyl (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridine-2-carbonyl)-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

名称と別名

SCHEMBL540669ODAKQBULVXCIQT-MUAFYUNISA-N(S)-2-{[(3S,8S)-3-[4-(3,4-dichloro-benzyloxy)-phenyl]-7-(pyridine-2-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-yloxy)-phenyl]-propionic acid methyl ester

データベース識別子

PubChem CID: 66719853

物性

構造計算による物性

XLogP: 8.7
極性表面積: 138 Å²
水素結合供与体数: 1
水素結合受容体数: 10
回転可能結合数: 13
重原子数: 62
形式電荷: 0
複雑度: 1,480

化合物ノート

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