(S)-2-({(3S,8S)-7-cyclobutylcarbamoyl-3-[4-(3,4-dichloro-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-yloxy)-phenyl]-propionic acid methyl ester (HCID 67249151)

基本情報

標準SMILES: COC(=O)[C@H](Cc1ccc(Oc2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)NC1CCC1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
InChIKey: HZZBQYVHDIPZRN-FXJHBLCXSA-N
分子式: C47H46Cl2N4O8
平均分子量: 865.8 g/mol

名称と識別子

優先名称: (S)-2-({(3S,8S)-7-cyclobutylcarbamoyl-3-[4-(3,4-dichloro-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-yloxy)-phenyl]-propionic acid methyl ester
IUPAC: methyl (2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-3-[4-[(3,4-dichlorophenyl)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)oxy]phenyl]propanoate

名称と別名

SCHEMBL2017012HZZBQYVHDIPZRN-FXJHBLCXSA-N(S)-2-({(3S,8S)-7-cyclobutylcarbamoyl-3-[4-(3,4-dichloro-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-yloxy)-phenyl]-propionic acid methyl ester

データベース識別子

PubChem CID: 67249151

物性

構造計算による物性

XLogP: 8.5
極性表面積: 138 Å²
水素結合供与体数: 2
水素結合受容体数: 9
回転可能結合数: 13
重原子数: 61
形式電荷: 0
複雑度: 1,460

化合物ノート

読み込み中…