tert-butyl (2S,4R)-1-[(2S)-2-[(3-hydroxyphenoxy)carbonylamino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate | 367259-30-1

• 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: tert-butyl (2S,4R)-1-[(2S)-2-[(3-hydroxyphenoxy)carbonylamino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate
• CAS: 367259-30-1
• 化学式: C₃₂H₄₄N₂O₈
• 分子量: 584.71
• InChiKey: MBKMKCQHXKETGO-KWXIBIRDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  42
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  124
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  tert-butyl (2S,4R)-1-[(2S)-2-[(3-hydroxyphenoxy)carbonylamino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate 在 三苯基膦 、 1,1'-azodicarbonyl-dipiperidine 作用下， 生成 tert-butyl (5S,8S,10R)-5-tert-butyl-3,6-dioxo-2,11,15-trioxa-4,7-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-8-carboxylate
  参考文献：
  名称：

  P2–P4 Macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease

  摘要：

  Synthesis and HCV NS3 serine protease inhibitory activity of 4-hydroxyproline derived macrocyclic inhibitors and SAR around this macrocyclic core is described in this communication. X-ray structure of inhibitor 38 bound to the protease is discussed.

  DOI：

  10.1016/j.bmcl.2006.05.022
• 作为产物：
  描述：

  (3-Hydroxyphenyl) (4-nitrophenyl) carbonate 、 在 咪唑 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 tert-butyl (2S,4R)-1-[(2S)-2-[(3-hydroxyphenoxy)carbonylamino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate
  参考文献：
  名称：

  P2–P4 Macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease

  摘要：

  Synthesis and HCV NS3 serine protease inhibitory activity of 4-hydroxyproline derived macrocyclic inhibitors and SAR around this macrocyclic core is described in this communication. X-ray structure of inhibitor 38 bound to the protease is discussed.

  DOI：

  10.1016/j.bmcl.2006.05.022

文献信息

• P2–P4 Macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease
  作者：Ashok Arasappan、F. George Njoroge、Kevin X. Chen、Srikanth Venkatraman、Tejal N. Parekh、Haining Gu、John Pichardo、Nancy Butkiewicz、Andrew Prongay、Vincent Madison、Viyyoor Girijavallabhan

  DOI：10.1016/j.bmcl.2006.05.022

  日期：2006.8

  Synthesis and HCV NS3 serine protease inhibitory activity of 4-hydroxyproline derived macrocyclic inhibitors and SAR around this macrocyclic core is described in this communication. X-ray structure of inhibitor 38 bound to the protease is discussed.