3-[(7R,13S,16S,19S,22S,28S,31R,34R,40S,43S,46S,49R,52R,55R)-55-[(2-amino-2-oxoethyl)carbamoyl]-7-[[(2S)-2-aminopropanoyl]amino]-28,46-dibenzyl-19,43-bis[(2R)-butan-2-yl]-52-(carboxymethyl)-16-[3-(diaminomethylideneamino)propyl]-49-(hydroxymethyl)-34-(2-methylpropyl)-8,14,17,20,23,26,29,32,35,41,44,47,50,53-tetradecaoxo-5,57,62-trithia-9,15,18,21,24,27,30,33,36,42,45,48,51,54-tetradecazapentacyclo[29.29.3.13,59.09,13.036,40]tetrahexaconta-1,3(64),59-trien-22-yl]propanoic acid

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: 3-[(7R,13S,16S,19S,22S,28S,31R,34R,40S,43S,46S,49R,52R,55R)-55-[(2-amino-2-oxoethyl)carbamoyl]-7-[[(2S)-2-aminopropanoyl]amino]-28,46-dibenzyl-19,43-bis[(2R)-butan-2-yl]-52-(carboxymethyl)-16-[3-(diaminomethylideneamino)propyl]-49-(hydroxymethyl)-34-(2-methylpropyl)-8,14,17,20,23,26,29,32,35,41,44,47,50,53-tetradecaoxo-5,57,62-trithia-9,15,18,21,24,27,30,33,36,42,45,48,51,54-tetradecazapentacyclo[29.29.3.13,59.09,13.036,40]tetrahexaconta-1,3(64),59-trien-22-yl]propanoic acid
• 化学式: C₈₉H₁₂₉N₂₁O₂₂S₃
• 分子量: 1941.3
• InChiKey: WVEUROXPEHTIBM-USIGVULVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.3
• 重原子数：
  135
• 可旋转键数：
  25
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  752
• 氢给体数：
  21
• 氢受体数：
  27