4-[4-(2-Piperidin-1-yl-ethyl)-phenylcarbamoyl]-butyric acid 2-{ethyl-[4-(4-nitro-phenylazo)-phenyl]-amino}-ethyl ester | 266678-25-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 偶氮苯
• 英文名称: 4-[4-(2-Piperidin-1-yl-ethyl)-phenylcarbamoyl]-butyric acid 2-{ethyl-[4-(4-nitro-phenylazo)-phenyl]-amino}-ethyl ester
• CAS: 266678-25-5
• 化学式: C₃₄H₄₂N₆O₅
• 分子量: 614.745
• InChiKey: MIFHMQUIROEJGO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.22
• 重原子数：
  45.0
• 可旋转键数：
  16.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  129.74
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  4-[4-(2-Piperidin-1-yl-ethyl)-phenylcarbamoyl]-butyric acid 2-{ethyl-[4-(4-nitro-phenylazo)-phenyl]-amino}-ethyl ester 在 二甲基二环氧乙烷 作用下， 以 二氯甲烷 为溶剂， 反应 0.25h， 生成 4-{4-[2-(1-Oxy-piperidin-1-yl)-ethyl]-phenylcarbamoyl}-butyric acid 2-{ethyl-[4-(4-nitro-phenylazo)-phenyl]-amino}-ethyl ester
  参考文献：
  名称：

  Study into the cyclization of an epoxy-alcohol to the energetically disfavored product by peptides from non-biased combinatorial libraries

  摘要：

  Catalysis of a reaction to products via an energetically disfavored pathway to be performed by small molecules is not documented to date. To question that, we chose to study the possible cyclization of an epoxy-alcohol to the product interdicted by Baldwin's rules. For achieving this goal, thousands of randomly chosen peptidic combinatorial library members were screened against a transition state analog of the disfavored reaction. This method led to the discovery of several sequences which could behave as catalysts of the reaction. Complexes between the epoxy-alcohol and certain peptides were studied using molecular modeling to shed light on the binding and mode of action of these peptides and the reason they were selectively chosen. Certain re synthesized peptides amounted to a 10-15 fold increase in the production of the disfavored product when added to the reaction. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)02196-6
• 作为产物：
  描述：

  1-[2-(4-nitro-phenyl)-ethyl]-piperidine 在 palladium on activated charcoal 4-二甲氨基吡啶 、 氢气 、 三乙胺 作用下， 以 二氯甲烷 、 乙酸乙酯 为溶剂， 反应 2.0h， 生成 4-[4-(2-Piperidin-1-yl-ethyl)-phenylcarbamoyl]-butyric acid 2-{ethyl-[4-(4-nitro-phenylazo)-phenyl]-amino}-ethyl ester
  参考文献：
  名称：

  Study into the cyclization of an epoxy-alcohol to the energetically disfavored product by peptides from non-biased combinatorial libraries

  摘要：

  Catalysis of a reaction to products via an energetically disfavored pathway to be performed by small molecules is not documented to date. To question that, we chose to study the possible cyclization of an epoxy-alcohol to the product interdicted by Baldwin's rules. For achieving this goal, thousands of randomly chosen peptidic combinatorial library members were screened against a transition state analog of the disfavored reaction. This method led to the discovery of several sequences which could behave as catalysts of the reaction. Complexes between the epoxy-alcohol and certain peptides were studied using molecular modeling to shed light on the binding and mode of action of these peptides and the reason they were selectively chosen. Certain re synthesized peptides amounted to a 10-15 fold increase in the production of the disfavored product when added to the reaction. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)02196-6