[(1R,2R)-1-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-[(3-hydroxy-2-methyl-benzoyl)amino]-3-phenylsulfanyl-propyl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate; 2,2,2-trifluoroacetic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: [(1R,2R)-1-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-[(3-hydroxy-2-methyl-benzoyl)amino]-3-phenylsulfanyl-propyl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate; 2,2,2-trifluoroacetic acid
• 英文别名: [(2R,3R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate;2,2,2-trifluoroacetic acid
• 化学式: C54H74F6N4O16S
• 分子量: 1181.2
• InChiKey: PWMNOYVXGWFDQC-VEAUNNRFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.86
• 重原子数：
  81
• 可旋转键数：
  20
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  292
• 氢给体数：
  6
• 氢受体数：
  24