3-[12-(4-Aminobutyl)-27-[[2-[[5-amino-5-oxo-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-butan-2-yl-29-hydroxy-18-(1-hydroxyethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-9-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-24-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-21-yl]propanoic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: 3-[12-(4-Aminobutyl)-27-[[2-[[5-amino-5-oxo-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-butan-2-yl-29-hydroxy-18-(1-hydroxyethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-9-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-24-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-21-yl]propanoic acid
• 英文别名: 3-[12-(4-aminobutyl)-27-[[2-[[5-amino-5-oxo-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-butan-2-yl-29-hydroxy-18-(1-hydroxyethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-9-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-24-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-21-yl]propanoic acid
• 化学式: C₇₁H₁₀₂N₁₄O₂₁
• 分子量: 1487.6
• InChiKey: BJDUCJXOROULFC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.7
• 重原子数：
  106
• 可旋转键数：
  26
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  566
• 氢给体数：
  20
• 氢受体数：
  23