N,N'-bis(N-(carboxymethyl))-N,N'-bis(N-(2-(4-fluorophenyl)ethyl)carboxamidomethyl)benzene-1,3-dicarboxamide | 215161-79-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N,N'-bis(N-(carboxymethyl))-N,N'-bis(N-(2-(4-fluorophenyl)ethyl)carboxamidomethyl)benzene-1,3-dicarboxamide
• CAS: 215161-79-8
• 化学式: C₃₂H₃₂F₂N₄O₈
• 分子量: 638.625
• InChiKey: XJEGWIRHFFBUJY-UHFFFAOYSA-N

物化性质

• 沸点：
  1011.649±65.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  1.379±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.74
• 重原子数：
  46.0
• 可旋转键数：
  16.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  173.42
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  N-Boc-L-赖氨酸甲酯盐酸盐 、 N,N'-bis(N-(carboxymethyl))-N,N'-bis(N-(2-(4-fluorophenyl)ethyl)carboxamidomethyl)benzene-1,3-dicarboxamide 在 N,N-二异丙基乙胺 、 bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以99%的产率得到methyl (2S)-2-[[2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-[3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-[2-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]benzoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
  参考文献：
  名称：

  Higher order iminodiacetic acid libraries for probing protein–protein interactions

  摘要：

  Full details of the preparation of iminodiacetic acid diamide dimer (2040 compounds), trimer (560 compounds), and tetramer (1596 compounds) libraries by multistep convergent solution-phase synthesis for studying protein-protein interactions are provided. The libraries were assembled in a format providing small 8-10 compound mixtures and the deconvolution of many of the small mixtures to identify screening leads by resynthesis of the individual components have been conducted for 320 of the individual compounds to date. A representative example of the subsequent exploration of the structure-activity relationships for an identified receptor binding antagonist (200 additional individual compounds) and steps taken for potential elaboration to a receptor dimerization agonist are defined with preparation of representative linked dimers (70 compounds). (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)00128-x
• 作为产物：
  描述：

  N,N'-bis(N,N-di(benzyloxycarbonylmethyl))benzene-1,3-dicarboxamide 在 palladium on activated charcoal 、 氢气 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 四氢呋喃 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 N,N'-bis(N-(carboxymethyl))-N,N'-bis(N-(2-(4-fluorophenyl)ethyl)carboxamidomethyl)benzene-1,3-dicarboxamide
  参考文献：
  名称：

  Higher order iminodiacetic acid libraries for probing protein–protein interactions

  摘要：

  Full details of the preparation of iminodiacetic acid diamide dimer (2040 compounds), trimer (560 compounds), and tetramer (1596 compounds) libraries by multistep convergent solution-phase synthesis for studying protein-protein interactions are provided. The libraries were assembled in a format providing small 8-10 compound mixtures and the deconvolution of many of the small mixtures to identify screening leads by resynthesis of the individual components have been conducted for 320 of the individual compounds to date. A representative example of the subsequent exploration of the structure-activity relationships for an identified receptor binding antagonist (200 additional individual compounds) and steps taken for potential elaboration to a receptor dimerization agonist are defined with preparation of representative linked dimers (70 compounds). (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)00128-x