4-[[4-amino-1-[8-[4-amino-2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]octyl]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylimidazole-2-carboxamide | 1026893-01-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-[[4-amino-1-[8-[4-amino-2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]octyl]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylimidazole-2-carboxamide
• CAS: 1026893-01-5
• 化学式: C₃₈H₆₀N₁₄O₄
• 分子量: 776.986
• InChiKey: CWHHECHIDNMBOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  56
• 可旋转键数：
  23
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  220
• 氢给体数：
  6
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  4-Formylamino-1-methyl-1H-pyrrole-2-carboxylic acid benzotriazol-1-yl ester 、 4-[[4-amino-1-[8-[4-amino-2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]octyl]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylimidazole-2-carboxamide 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 N-[3-(dimethylamino)propyl]-4-[[1-[8-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]pyrrol-1-yl]octyl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
  参考文献：
  名称：

  A Convenient Synthesis of Cross-Linked Homodimeric BIS-Lexitropsins

  摘要：

  A general synthetic route to cross-linked homodimeric bis-lexitropsins connected through the nitrogens of the central pyrrole ring with polymethylene chains (19a-c, 20a and 21a) is described. These compounds were designed for efficient DNA minor groove binding

  DOI：

  10.1080/00397919508012668
• 作为产物：
  描述：

  N-[3-(dimethylamino)propyl]-4-[[1-[8-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-nitropyrrol-1-yl]octyl]-4-nitropyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide 在 platinum(IV) oxide 氢气 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 4-[[4-amino-1-[8-[4-amino-2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]pyrrol-1-yl]octyl]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylimidazole-2-carboxamide
  参考文献：
  名称：

  A Convenient Synthesis of Cross-Linked Homodimeric BIS-Lexitropsins

  摘要：

  A general synthetic route to cross-linked homodimeric bis-lexitropsins connected through the nitrogens of the central pyrrole ring with polymethylene chains (19a-c, 20a and 21a) is described. These compounds were designed for efficient DNA minor groove binding

  DOI：

  10.1080/00397919508012668