(s)-2-({(3s,8s)-7-(2,5-Dimethyl-oxazole-4-carbonyl)-3-[4-(4-trifluoromethyl-cyclohexyl-methoxy)-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 methyl ester (HCID 66719606)

基本情報

標準SMILES: COC(=O)[C@H](Cc1ccc(-c2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)c1nc(C)oc1C)O[C@@H](c1ccc(OCC2CCC(C(F)(F)F)CC2)cc1)CO3
InChIKey: CRPGWTKVEKSREK-UGJAKMKKSA-N
分子式: C49H51F3N4O8
平均分子量: 880.9 g/mol

名称と識別子

優先名称: (s)-2-({(3s,8s)-7-(2,5-Dimethyl-oxazole-4-carbonyl)-3-[4-(4-trifluoromethyl-cyclohexyl-methoxy)-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 methyl ester
IUPAC: methyl (2S)-2-[[(3S,8S)-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-[[4-(trifluoromethyl)cyclohexyl]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]propanoate

名称と別名

SCHEMBL540075CRPGWTKVEKSREK-UGJAKMKKSA-N(s)-2-({(3s,8s)-7-(2,5-dimethyl-oxazole-4-carbonyl)-3-[4-(4-trifluoromethyl-cyclohexyl-methoxy)-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 methyl ester

データベース識別子

PubChem CID: 66719606

物性

構造計算による物性

XLogP: 9.1
極性表面積: 142 Å²
水素結合供与体数: 1
水素結合受容体数: 13
回転可能結合数: 12
重原子数: 64
形式電荷: 0
複雑度: 1,570

化合物ノート

読み込み中…