4-[2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

• 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: 4-[2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid
• 英文别名: 4-[2-[[(2S)-2-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
• 化学式: C₄₅H₅₁F₄N₅O₉
• 分子量: 881.922
• InChiKey: OJIDVGWUFLHFRB-LSKJEZPYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.6
• 重原子数：
  63
• 可旋转键数：
  18
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  186
• 氢给体数：
  4
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  (2S,4R)-1-(tert-butoxycarbonyl)-4-(7-methoxy-2-phenylquinolin-4-yloxy)pyrrolidine-2-carboxylic acid 在 N,N-二异丙基乙胺 、 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 为溶剂， 生成 4-[2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid
  参考文献：
  名称：

  Novel, potent phenethylamide inhibitors of the hepatitis C virus (HCV) NS3 protease: probing the role of P2 aryloxyprolines with hybrid structures

  摘要：

  Synthesis of hybrid HCV NS3 protease/NS4A inhibitors having the 4,4-difluoroaminobutyric acid (difluoroAbu) phenethylamides as P1-P1' and quinolyloxyprolines as P2 fragments led to 7 (IC50 54 nM). Molecular modelling suggests that this potent tripeptide inhibitor utilizes interactions in the S1', S1, S2, S3 and S4 sites of the protease. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00536-5

文献信息

• Novel, potent phenethylamide inhibitors of the hepatitis C virus (HCV) NS3 protease: probing the role of P2 aryloxyprolines with hybrid structures
  作者：Federica Orvieto、Uwe Koch、Victor G. Matassa、Ester Muraglia

  DOI：10.1016/s0960-894x(03)00536-5

  日期：2003.8

  Synthesis of hybrid HCV NS3 protease/NS4A inhibitors having the 4,4-difluoroaminobutyric acid (difluoroAbu) phenethylamides as P1-P1' and quinolyloxyprolines as P2 fragments led to 7 (IC50 54 nM). Molecular modelling suggests that this potent tripeptide inhibitor utilizes interactions in the S1', S1, S2, S3 and S4 sites of the protease. (C) 2003 Elsevier Ltd. All rights reserved.