(5S)-5-benzyl-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-(cyclohexylmethyl)piperazine-2,3-dione | 1187048-16-3

• 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: (5S)-5-benzyl-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-(cyclohexylmethyl)piperazine-2,3-dione
• CAS: 1187048-16-3
• 化学式: C₄₃H₅₃N₅O₄
• 分子量: 703.925
• InChiKey: JNZWRPLKWLONQR-GTKRZRNESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  52
• 可旋转键数：
  13
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  93.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  Methyl 7-hydroxythieno[2,3-b]pyrazine-6-carboxylate 、 BOC-L-脯氨酸 、 BOC-L-苯丙氨酸 、 草酰基二咪唑 、 环己甲酸 生成 (5S)-5-benzyl-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-(cyclohexylmethyl)piperazine-2,3-dione
  参考文献：
  名称：

  Parallel synthesis of chiral pentaamines and pyrrolidine containing bis-heterocyclic libraries. Multiple scaffolds with multiple building blocks: A double diversity for the identification of new antitubercular compounds

  摘要：

  Combinatorial chemistry offers a unique opportunity for the synthesis and screening of large numbers of compounds and significantly enhances the prospect of finding new drugs. Collaborative efforts with the Tuberculosis Antimicrobial Acquisition & Coordinating Facility (TAACF), have led to the identification of submicromolar novel antitubercular hits. Chiral pentaamines and bis-heterocyclic compounds with 90-100% inhibition against Mycobacterium tuberculosis strain H(37)R(v) were identified. Some of the identified compounds are more active than the existing drug ethambutol. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2009.07.010

文献信息

• Parallel synthesis of chiral pentaamines and pyrrolidine containing bis-heterocyclic libraries. Multiple scaffolds with multiple building blocks: A double diversity for the identification of new antitubercular compounds
  作者：Adel Nefzi、Jon Appel、Sergey Arutyunyan、Richard A. Houghten

  DOI：10.1016/j.bmcl.2009.07.010

  日期：2009.9

  Combinatorial chemistry offers a unique opportunity for the synthesis and screening of large numbers of compounds and significantly enhances the prospect of finding new drugs. Collaborative efforts with the Tuberculosis Antimicrobial Acquisition & Coordinating Facility (TAACF), have led to the identification of submicromolar novel antitubercular hits. Chiral pentaamines and bis-heterocyclic compounds with 90-100% inhibition against Mycobacterium tuberculosis strain H(37)R(v) were identified. Some of the identified compounds are more active than the existing drug ethambutol. (C) 2009 Published by Elsevier Ltd.