methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-2-[[(4S)-5-oxo-5-[[(2R)-1-oxo-3-(trihydroxy-lambda4-sulfanyl)-1-[2-[4-(3,4,5-trimethylphenoxy)butanoylamino]ethylamino]propan-2-yl]amino]-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-lambda4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate

• 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: methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-2-[[(4S)-5-oxo-5-[[(2R)-1-oxo-3-(trihydroxy-lambda4-sulfanyl)-1-[2-[4-(3,4,5-trimethylphenoxy)butanoylamino]ethylamino]propan-2-yl]amino]-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-lambda4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate
• 英文别名: methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[(2R)-2-[[(4S)-5-oxo-5-[[(2R)-1-oxo-3-(trihydroxy-λ4-sulfanyl)-1-[2-[4-(3,4,5-trimethylphenoxy)butanoylamino]ethylamino]propan-2-yl]amino]-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]quinoline-3-carbonyl]amino]propanoate
• 化学式: C₁₀₆H₁₄₉N₁₇O₂₇S₃
• 分子量: 2189.6
• InChiKey: WSCIJKDWWGWXKW-CMNCIIADSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  153
• 可旋转键数：
  58
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  598
• 氢给体数：
  16
• 氢受体数：
  37