(2S,4S)-4-{4-[(S)-2-Carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-ethyl]-phenoxy}-pyrrolidine-1,2-dicarboxylic acid 1-allyl ester 2-(2-trimethylsilanyl-ethyl) ester | 526223-54-1

• 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: (2S,4S)-4-{4-[(S)-2-Carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-ethyl]-phenoxy}-pyrrolidine-1,2-dicarboxylic acid 1-allyl ester 2-(2-trimethylsilanyl-ethyl) ester
• 英文别名: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(3S,5S)-1-prop-2-enoxycarbonyl-5-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]oxyphenyl]propanoic acid
• CAS: 526223-54-1
• 化学式: C₃₈H₄₄N₂O₉Si
• 分子量: 700.861
• InChiKey: GINNLUGUPAWLJN-HPFIMXAPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.25
• 重原子数：
  50
• 可旋转键数：
  17
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  141
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  喹啉-3-羧酸 、 二戊胺 、 (2S,4S)-4-{4-[(S)-2-Carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-ethyl]-phenoxy}-pyrrolidine-1,2-dicarboxylic acid 1-allyl ester 2-(2-trimethylsilanyl-ethyl) ester 生成 Quinoline-3-carboxylic acid ((S)-1-carbamoyl-2-{4-[(3S,5S)-5-dipentylcarbamoyl-1-(quinoline-3-carbonyl)-pyrrolidin-3-yloxy]-phenyl}-ethyl)-amide
  参考文献：
  名称：

  Identification of TNF-α inhibitors from a split-Pool library based on a tyrosine-Proline peptidomimetic scaffold

  摘要：

  The design and synthesis of a combinatorial library based on a 4-aryloxyproline scaffold with tyrosine as the aryl portion is described. The 1728 member library was prepared using the split-pool method to generate pools of compounds. Screening of the library components as mixtures followed by deconvolution led to the discovery of novel inhibitors of TNF-alpha induced apoptosis. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00877-6
• 作为产物：
  描述：

  在 silica gel 作用下， 以 甲苯 为溶剂， 反应 1.5h， 生成 (2S,4S)-4-{4-[(S)-2-Carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-ethyl]-phenoxy}-pyrrolidine-1,2-dicarboxylic acid 1-allyl ester 2-(2-trimethylsilanyl-ethyl) ester
  参考文献：
  名称：

  Identification of TNF-α inhibitors from a split-Pool library based on a tyrosine-Proline peptidomimetic scaffold

  摘要：

  The design and synthesis of a combinatorial library based on a 4-aryloxyproline scaffold with tyrosine as the aryl portion is described. The 1728 member library was prepared using the split-pool method to generate pools of compounds. Screening of the library components as mixtures followed by deconvolution led to the discovery of novel inhibitors of TNF-alpha induced apoptosis. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00877-6