6-amino-2-[2-[[2-[[6-amino-2-[[7-[[5-amino-2-[[2-[[2-[[21-[[2-[[3-[[15-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-12-(2-carboxyethyl)-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]-9-(3-amino-3-oxopropyl)-6-ethylidene-15,22-dimethyl-12-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-14-(2-amino-2-oxoethyl)-8,20-dimethyl-4-(2-methylpropyl)-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]prop-2-enoylamino]hexanoic acid | 1393-38-0

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: 6-amino-2-[2-[[2-[[6-amino-2-[[7-[[5-amino-2-[[2-[[2-[[21-[[2-[[3-[[15-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-12-(2-carboxyethyl)-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]-9-(3-amino-3-oxopropyl)-6-ethylidene-15,22-dimethyl-12-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-14-(2-amino-2-oxoethyl)-8,20-dimethyl-4-(2-methylpropyl)-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]prop-2-enoylamino]hexanoic acid
• CAS: 1393-38-0
• 化学式: C₁₄₈H₂₂₇N₃₉O₃₈S₅
• 分子量: 3321.0
• InChiKey: WPLOVIFNBMNBPD-UHFFFAOYSA-N

物化性质

• 比旋光度：
  D23 -29 to -35° (c = 1 in 1% acetic acid)
• 密度：
  1.40±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -6.7
• 重原子数：
  230
• 可旋转键数：
  65
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  1340
• 氢给体数：
  40
• 氢受体数：
  47