(S)-2-Butoxycarbonylamino-3-{[2-(4-cyano-phenyl)-1H-benzoimidazole-5-carbonyl]-amino}-propionic acid methyl ester | 175402-12-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: (S)-2-Butoxycarbonylamino-3-{[2-(4-cyano-phenyl)-1H-benzoimidazole-5-carbonyl]-amino}-propionic acid methyl ester
• CAS: 175402-12-7
• 化学式: C₂₄H₂₅N₅O₅
• 分子量: 463.493
• InChiKey: ZXFLWIGZPUACIR-FQEVSTJZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  34.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  146.2
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (S)-2-Butoxycarbonylamino-3-{[2-(4-cyano-phenyl)-1H-benzoimidazole-5-carbonyl]-amino}-propionic acid methyl ester 在 盐酸 、 氨 作用下， 生成 (S)-2-Butoxycarbonylamino-3-{[2-(4-carbamimidoyl-phenyl)-1H-benzoimidazole-5-carbonyl]-amino}-propionic acid methyl ester
  参考文献：
  名称：

  Design, synthesis and in vitro activities of a series of benzimidazole/benzoxazole glycoprotein IIb/IIIa inhibitors

  摘要：

  A potent centrally constrained series of benzimidazole and benzoxazole glycoprotein IIb/IIIa inhibitors has been discovered based on the solution conformation of a cyclic RGD-containing peptide, DMP 728. The high potency of this series of compounds in the inhibition of platelet aggregation requires a benzamidine as the basic moiety and an alpha-carbamate or sulfonamide substituted beta-alanine as the acidic moiety.

  DOI：

  10.1016/0960-894x(95)00590-p
• 作为产物：
  描述：

  3,4-二氨基苯甲酸 在 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 溶剂黄146 、 螺内酯 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 (S)-2-Butoxycarbonylamino-3-{[2-(4-cyano-phenyl)-1H-benzoimidazole-5-carbonyl]-amino}-propionic acid methyl ester
  参考文献：
  名称：

  Design, synthesis and in vitro activities of a series of benzimidazole/benzoxazole glycoprotein IIb/IIIa inhibitors

  摘要：

  A potent centrally constrained series of benzimidazole and benzoxazole glycoprotein IIb/IIIa inhibitors has been discovered based on the solution conformation of a cyclic RGD-containing peptide, DMP 728. The high potency of this series of compounds in the inhibition of platelet aggregation requires a benzamidine as the basic moiety and an alpha-carbamate or sulfonamide substituted beta-alanine as the acidic moiety.

  DOI：

  10.1016/0960-894x(95)00590-p