2-[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]phenyl]acetic acid | 1028412-09-0

• 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: 2-[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]phenyl]acetic acid
• CAS: 1028412-09-0
• 化学式: C₄₀H₄₆N₄O₈
• 分子量: 710.827
• InChiKey: MJOKUKMTMHSGFV-CCSYEOTBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  52
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  156
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  在 lithium hydroxide 、 水 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 1.0h， 以72%的产率得到2-[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]phenyl]acetic acid
  参考文献：
  名称：

  Hepatitis C virus NS3 protease inhibitors comprising a novel aromatic P1 moiety

  摘要：

  Inhibition of the hepatitis C virus (HCV) NS3 protease has emerged as an attractive approach to defeat the global hepatitis C epidemic. In this work, we present the synthesis and biochemical evaluation of HCV NS3 protease inhibitors comprising a non-natural aromatic P-1 moiety. A series of inhibitors with aminobenzoyl sulfonamides displaying submicromolar potencies in the full-length NS3 protease assay was prepared through a microwave-irradiated, palladium-catalyzed, amidocarbonylation protocol. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.12.041

文献信息

• Hepatitis C virus NS3 protease inhibitors comprising a novel aromatic P1 moiety
  作者：Robert Rönn、Anna Lampa、Shane D. Peterson、Thomas Gossas、Eva Åkerblom、U. Helena Danielson、Anders Karlén、Anja Sandström

  DOI：10.1016/j.bmc.2007.12.041

  日期：2008.3.15

  Inhibition of the hepatitis C virus (HCV) NS3 protease has emerged as an attractive approach to defeat the global hepatitis C epidemic. In this work, we present the synthesis and biochemical evaluation of HCV NS3 protease inhibitors comprising a non-natural aromatic P-1 moiety. A series of inhibitors with aminobenzoyl sulfonamides displaying submicromolar potencies in the full-length NS3 protease assay was prepared through a microwave-irradiated, palladium-catalyzed, amidocarbonylation protocol. (C) 2007 Elsevier Ltd. All rights reserved.