3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,5S)-1-{(S)-2-[(S)-2-(5-carboxy-pentanoylamino)-3-methyl-butyrylamino]-3-methyl-butyryl}-5-(1-cyclopropylaminooxalyl-butylcarbamoyl)-pyrrolidin-3-yl ester | 757246-86-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: 3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,5S)-1-{(S)-2-[(S)-2-(5-carboxy-pentanoylamino)-3-methyl-butyrylamino]-3-methyl-butyryl}-5-(1-cyclopropylaminooxalyl-butylcarbamoyl)-pyrrolidin-3-yl ester
• 英文别名: L-prolinamide, N-(5-carboxy-1-oxopentyl)-L-valyl-L-valyl-N-[1-[2-(cyclopropylamino)-1,2-dioxoethyl]butyl]-4-[[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]oxy]-, (4R)-；6-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
• CAS: 757246-86-9
• 化学式: C₄₀H₅₈N₆O₁₀
• 分子量: 782.935
• InChiKey: KTOMWINXIOTJNM-FRBOYBKJSA-N

物化性质

• 密度：
  1.28±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  56
• 可旋转键数：
  20
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  221
• 氢给体数：
  5
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  脂肪酸甲酯 在 sodium hydroxide 、 N-羟基-7-氮杂苯并三氮唑 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 戴斯-马丁氧化剂 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 N,N'-二环己基碳二亚胺 作用下， 生成 3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,5S)-1-{(S)-2-[(S)-2-(5-carboxy-pentanoylamino)-3-methyl-butyrylamino]-3-methyl-butyryl}-5-(1-cyclopropylaminooxalyl-butylcarbamoyl)-pyrrolidin-3-yl ester
  参考文献：
  名称：

  P4 cap modified tetrapeptidyl α-ketoamides as potent HCV NS3 protease inhibitors

  摘要：

  We describe herein the design, syntheses, and biological evaluation of new series of P4 tetrazole and adipic acid, ester, amide capped tetrapeptidyl alpha-ketoamide based HCV protease inhibitors. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.078

文献信息

• P4 cap modified tetrapeptidyl α-ketoamides as potent HCV NS3 protease inhibitors
  作者：David X Sun、Lifei Liu、Beverly Heinz、Alexander Kolykhalov、Jason Lamar、Robert B Johnson、Q.May Wang、Yvonne Yip、Shu-Hui Chen

  DOI：10.1016/j.bmcl.2004.05.078

  日期：2004.8

  We describe herein the design, syntheses, and biological evaluation of new series of P4 tetrazole and adipic acid, ester, amide capped tetrapeptidyl alpha-ketoamide based HCV protease inhibitors. (C) 2004 Elsevier Ltd. All rights reserved.