5-(4-benzylphenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,5-difluoro-4-hydroxy-2-(2-phenylethyl)pentanamide | 299217-14-4

• 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: 5-(4-benzylphenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,5-difluoro-4-hydroxy-2-(2-phenylethyl)pentanamide
• CAS: 299217-14-4
• 化学式: C₃₃H₄₀F₂N₂O₃
• 分子量: 550.689
• InChiKey: UKXUDXJOLHHNPH-UYTNTSMZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  40
• 可旋转键数：
  13
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  78.4
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-(4-benzylphenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,5-difluoro-4-hydroxy-2-(2-phenylethyl)pentanamide 在 戴斯-马丁氧化剂 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以100%的产率得到5-(4-benzylphenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,5-difluoro-4-oxo-2-(2-phenylethyl)pentanamide
  参考文献：
  名称：

  Difluoroketones as inhibitors of matrix metalloprotease-13

  摘要：

  Substrate-like difluoroketones have been prepared as potential inhibitors of MMP-13. Weak inhibition was seen with the key target 2. This and the more potent activity of intermediate 7b illustrates that hydrated ketones can be used to inhibit MMP-13 and perhaps other members of this class of enzymes. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00287-0
• 作为产物：
  描述：

  L-叔亮氨酸甲酰胺 在 potassium carbonate 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 作用下， 以 二氯甲烷 为溶剂， 反应 20.0h， 生成 5-(4-benzylphenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,5-difluoro-4-hydroxy-2-(2-phenylethyl)pentanamide
  参考文献：
  名称：

  Difluoroketones as inhibitors of matrix metalloprotease-13

  摘要：

  Substrate-like difluoroketones have been prepared as potential inhibitors of MMP-13. Weak inhibition was seen with the key target 2. This and the more potent activity of intermediate 7b illustrates that hydrated ketones can be used to inhibit MMP-13 and perhaps other members of this class of enzymes. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00287-0

文献信息

• Difluoroketones as inhibitors of matrix metalloprotease-13
  作者：Lawrence A Reiter、Gary J Martinelli、Lisa A Reeves、Peter G Mitchell

  DOI：10.1016/s0960-894x(00)00287-0

  日期：2000.7

  Substrate-like difluoroketones have been prepared as potential inhibitors of MMP-13. Weak inhibition was seen with the key target 2. This and the more potent activity of intermediate 7b illustrates that hydrated ketones can be used to inhibit MMP-13 and perhaps other members of this class of enzymes. (C) 2000 Elsevier Science Ltd. All rights reserved.