[(3-Fluoro-5-trifluoromethyl-benzylcarbamoyl)-methyl]-{[2-(4-hydroxy-phenyl)-ethylcarbamoyl]-methyl}-carbamic acid tert-butyl ester | 194996-31-1

• 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-Fluoro-5-trifluoromethyl-benzylcarbamoyl)-methyl]-{[2-(4-hydroxy-phenyl)-ethylcarbamoyl]-methyl}-carbamic acid tert-butyl ester
• CAS: 194996-31-1
• 化学式: C₂₅H₂₉F₄N₃O₅
• 分子量: 527.516
• InChiKey: SSYCBXVCLFBDAC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.76
• 重原子数：
  37.0
• 可旋转键数：
  9.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  107.97
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  [(3-Fluoro-5-trifluoromethyl-benzylcarbamoyl)-methyl]-{[2-(4-hydroxy-phenyl)-ethylcarbamoyl]-methyl}-carbamic acid tert-butyl ester 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.0h， 生成 N-(3-Fluoro-5-trifluoromethyl-benzyl)-2-({[2-(4-hydroxy-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetamide; hydrochloride
  参考文献：
  名称：

  Generation of targeted C2-symmetrical compound libraries by solution-phase combinatorial chemistry

  摘要：

  An approach to the preparation of C-2-symmetrical chemical libraries for use in protein and receptor homodimerization studies by solution-phase methods which permits the multi-milligram synthesis of each member is described. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00330-2
• 作为产物：
  描述：

  N-BOC-亚氨基二乙酸 在 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 28.0h， 生成 [(3-Fluoro-5-trifluoromethyl-benzylcarbamoyl)-methyl]-{[2-(4-hydroxy-phenyl)-ethylcarbamoyl]-methyl}-carbamic acid tert-butyl ester
  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

文献信息

• Higher order iminodiacetic acid libraries for probing protein-protein interactions
  作者：Dale L. Boger、Pierre Ducray、Wenying Chai、Weiqin Jiang、Joel Goldberg

  DOI：10.1016/s0960-894x(98)00423-5

  日期：1998.9

  Higher order iminodiacetic acid diamide trimer (560 compounds) and tetramer libraries (1260 compounds) are described and were assembled in a convergent multistep solution-phase synthesis for use in studying protein-protein interactions. (C) 1998 Elsevier Science Ltd. All rights reserved.