3-[[1-Methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoic acid | 548784-05-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3-[[1-Methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoic acid
• 英文别名: 3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoic acid
• CAS: 548784-05-0
• 化学式: C₄₀H₄₆N₁₆O₉
• 分子量: 894.907
• InChiKey: DTBFFDKCSQGSEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2
• 重原子数：
  65
• 可旋转键数：
  18
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  309
• 氢给体数：
  8
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  N-{3-[(3-Amino-propyl)-methyl-amino]-propyl}-4-chloro-benzenesulfonamide 、 3-[[1-Methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoic acid 在 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以60%的产率得到N-[2-[[2-[[3-[3-[3-[(4-chlorophenyl)sulfonylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
  参考文献：
  名称：

  Synthesis and Photoinduced DNA Cleaving Activity of Hairpin Polyamide–Chlorobenzenesulfonyl Conjugate¶

  摘要：

  A hairpin polyamide-chlorobenzenesulfonyl conjugate was synthesized in solution by a haloform reaction and the dicyclohexvlcarbodiimide/1-hydroxybenzotriazole (DCC/HOBT) coupling reaction. Its ability to cleave DNA was investigated with supercoiled DNA (pBluescript SK), and the DNA cleaving efficiency of chlorobenzenesulfonyl group was enhanced by the hairpin polyamide under UV irradiation (365 nm).

  DOI：

  10.1562/0031-8655(2003)078<0175:sapdca>2.0.co;2
• 作为产物：
  描述：

  ethyl γ-(1-methyl-4-nitropyrrole-2-carboxamido)butyrate 在 palladium on activated charcoal sodium hydroxide 、 氢气 、 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 乙醇 、 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成 3-[[1-Methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoic acid
  参考文献：
  名称：

  Synthesis and Photoinduced DNA Cleaving Activity of Hairpin Polyamide–Chlorobenzenesulfonyl Conjugate¶

  摘要：

  A hairpin polyamide-chlorobenzenesulfonyl conjugate was synthesized in solution by a haloform reaction and the dicyclohexvlcarbodiimide/1-hydroxybenzotriazole (DCC/HOBT) coupling reaction. Its ability to cleave DNA was investigated with supercoiled DNA (pBluescript SK), and the DNA cleaving efficiency of chlorobenzenesulfonyl group was enhanced by the hairpin polyamide under UV irradiation (365 nm).

  DOI：

  10.1562/0031-8655(2003)078<0175:sapdca>2.0.co;2