3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,5S)-5-(1-cyclobutylaminooxalyl-butylcarbamoyl)-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl 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: 3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,5S)-5-(1-cyclobutylaminooxalyl-butylcarbamoyl)-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester
• 英文别名: [(3R,5S)-5-[1-[2-(cyclobutylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate；[(3R,5S)-5-[[1-(cyclobutylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• 化学式: C₄₀H₅₄N₈O₈
• 分子量: 774.918
• InChiKey: VAQLHNZPTYOLTA-IYXKRGPMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  56
• 可旋转键数：
  16
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  209
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  在 potassium trimethylsilonate 作用下， 以 四氢呋喃 为溶剂， 生成 3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,5S)-5-(1-cyclobutylaminooxalyl-butylcarbamoyl)-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester
  参考文献：
  名称：

  Inhibitors of hepatitis C virus NS3·4A protease 2. Warhead SAR and optimization

  摘要：

  The alpha-ketoamide warhead (e.g., 15) was found to be a practical replacement for aliphatic aldehydes in a series of HCV NS.4A protease inhibitors. Structure-activity relationships and prime side optimization are discussed. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.022

文献信息

• Inhibitors of hepatitis C virus NS3·4A protease 2. Warhead SAR and optimization
  作者：Robert B. Perni、Janos Pitlik、Shawn D. Britt、John J. Court、Lawrence F. Courtney、David D. Deininger、Luc J. Farmer、Cynthia A. Gates、Scott L. Harbeson、Rhonda B. Levin、Chao Lin、Kai Lin、Young-Choon Moon、Yu-Ping Luong、Ethan T. O'Malley、B.Govinda Rao、John A. Thomson、Roger D. Tung、John H. Van Drie、Yunyi Wei

  DOI：10.1016/j.bmcl.2004.01.022

  日期：2004.3

  The alpha-ketoamide warhead (e.g., 15) was found to be a practical replacement for aliphatic aldehydes in a series of HCV NS.4A protease inhibitors. Structure-activity relationships and prime side optimization are discussed. (C) 2004 Elsevier Ltd. All rights reserved.