(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide | 1219631-79-4

• 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: (2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
• CAS: 1219631-79-4
• 化学式: C₄₂H₄₄N₆O₄
• 分子量: 696.849
• InChiKey: MIQOJGUIMWTCJW-CDBYGCFJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  52
• 可旋转键数：
  12
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  123
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  tert-butyl N-methyl-N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以84.5 mg的产率得到(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
  参考文献：
  名称：

  HEPATITIS C VIRUS INHIBITORS

  摘要：

  公开号：

  EP2328865B1

文献信息

• HCV NS5A replication complex inhibitors. Part 5: Discovery of potent and pan-genotypic glycinamide cap derivatives
  作者：Makonen Belema、Van N. Nguyen、Denis R. St. Laurent、Omar D. Lopez、Yuping Qiu、Andrew C. Good、Peter T. Nower、Lourdes Valera、Donald R. O’Boyle、Jin-Hua Sun、Mengping Liu、Robert A. Fridell、Julie A. Lemm、Min Gao、Jay O. Knipe、Nicholas A. Meanwell、Lawrence B. Snyder

  DOI：10.1016/j.bmcl.2013.05.040

  日期：2013.8

  The isoquinolinamide series of HCV NS5A inhibitors exemplified by compounds 2b and 2c provided the first dual genotype-1a/1b (GT-1a/1b) inhibitor class that demonstrated a significant improvement in potency toward GT-1a replicons compared to that of the initial program lead, stilbene 2a. Structure-activity relationship (SAR) studies that uncovered an alternate phenylglycine-based cap series that exhibit further improvements in virology profile, along with some insights into the pharmacophoric elements associated with the GT-1a potency, are described. (C) 2013 Elsevier Ltd. All rights reserved.
• [EN] HEPATITIS C VIRUS INHIBITORS<br/>[FR] INHIBITEURS DU VIRUS DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2010039793A1

  公开（公告）日：2010-04-08

  The present disclosure relates to compounds, compositions and methods for the treatment of hepatitis C virus (HCV) infection. Also disclosed are pharmaceutical compositions containing such compounds and methods for using these compounds in the treatment of HCV infection.