(E)-3-{3-[2-((S)-4,4-Difluoro-2-{[(2S,4S)-1-((S)-2-isobutoxycarbonylamino-3-methyl-butyryl)-4-phenyl-pyrrolidine-2-carbonyl]-amino}-butyrylamino)-ethyl]-phenyl}-acrylic acid ethyl ester

• 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: (E)-3-{3-[2-((S)-4,4-Difluoro-2-{[(2S,4S)-1-((S)-2-isobutoxycarbonylamino-3-methyl-butyryl)-4-phenyl-pyrrolidine-2-carbonyl]-amino}-butyrylamino)-ethyl]-phenyl}-acrylic acid ethyl ester
• 英文别名: ethyl (E)-3-[3-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phenyl]prop-2-enoate；ethyl (E)-3-[3-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phenyl]prop-2-enoate
• 化学式: C₃₈H₅₀F₂N₄O₇
• 分子量: 712.834
• InChiKey: QGRADFNOSSXXKR-NPWCIAGISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  51
• 可旋转键数：
  19
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  143
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  (E)-3-{3-[2-((S)-4,4-Difluoro-2-{[(2S,4S)-1-((S)-2-isobutoxycarbonylamino-3-methyl-butyryl)-4-phenyl-pyrrolidine-2-carbonyl]-amino}-butyrylamino)-ethyl]-phenyl}-acrylic acid ethyl ester 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 (E)-3-{3-[2-((S)-4,4-Difluoro-2-{[(2S,4S)-1-((S)-2-isobutoxycarbonylamino-3-methyl-butyryl)-4-phenyl-pyrrolidine-2-carbonyl]-amino}-butyrylamino)-ethyl]-phenyl}-acrylic acid
  参考文献：
  名称：

  SAR and pharmacokinetic studies on phenethylamide inhibitors of the hepatitis C virus NS3/NS4A serine protease

  摘要：

  SAR on the phenethylamide I (K-i 1.2 muM) in the P2- and the V-position led to potent inhibitors, one of which showed good exposure and low clearance when administered intramuscularly to rat. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.093
• 作为产物：
  描述：

  (S)-2-(isobutoxycarbonylamino)-3-methylbutanoic acid 、 (E)-3-[3-(2-{(S)-4,4-Difluoro-2-[((2S,4S)-4-phenyl-pyrrolidine-2-carbonyl)-amino]-butyrylamino}-ethyl)-phenyl]-acrylic acid ethyl ester 在 2,6-二甲基吡啶 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (E)-3-{3-[2-((S)-4,4-Difluoro-2-{[(2S,4S)-1-((S)-2-isobutoxycarbonylamino-3-methyl-butyryl)-4-phenyl-pyrrolidine-2-carbonyl]-amino}-butyrylamino)-ethyl]-phenyl}-acrylic acid ethyl ester
  参考文献：
  名称：

  SAR and pharmacokinetic studies on phenethylamide inhibitors of the hepatitis C virus NS3/NS4A serine protease

  摘要：

  SAR on the phenethylamide I (K-i 1.2 muM) in the P2- and the V-position led to potent inhibitors, one of which showed good exposure and low clearance when administered intramuscularly to rat. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.093

文献信息

• SAR and pharmacokinetic studies on phenethylamide inhibitors of the hepatitis C virus NS3/NS4A serine protease
  作者：Savina Malancona、Stefania Colarusso、Jesus M Ontoria、Antonella Marchetti、Marco Poma、Ian Stansfield、Ralph Laufer、Annalise Di Marco、Marina Taliani、Maria Verdirame、Odalys Gonzalez-Paz、Victor G Matassa、Frank Narjes

  DOI：10.1016/j.bmcl.2004.05.093

  日期：2004.9

  SAR on the phenethylamide I (K-i 1.2 muM) in the P2- and the V-position led to potent inhibitors, one of which showed good exposure and low clearance when administered intramuscularly to rat. (C) 2004 Elsevier Ltd. All rights reserved.