3,4-dihydro-1H-isoquinoline-2-carboxylic acid 5-[1-(cyclopropylcarbamoyl-hydroxy-methyl)-butylcarbamoyl]-1-[3-methyl-2-(3-methyl-2-{5-[1-(1-methyl-1-phenyl-ethyl)-1H-tetrazol-5-yl]-pentanoylamino}-butyrylamino)-butyryl]-pyrrolidin-3-yl ester | 402958-60-5

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid 5-[1-(cyclopropylcarbamoyl-hydroxy-methyl)-butylcarbamoyl]-1-[3-methyl-2-(3-methyl-2-{5-[1-(1-methyl-1-phenyl-ethyl)-1H-tetrazol-5-yl]-pentanoylamino}-butyrylamino)-butyryl]-pyrrolidin-3-yl ester
• CAS: 402958-60-5
• 化学式: C₄₉H₇₀N₁₀O₈
• 分子量: 927.157
• InChiKey: UVYOCGZILLDVIA-NSQHXWSASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.54
• 重原子数：
  67.0
• 可旋转键数：
  21.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  230.08
• 氢给体数：
  5.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  3,4-dihydro-1H-isoquinoline-2-carboxylic acid 5-[1-(cyclopropylcarbamoyl-hydroxy-methyl)-butylcarbamoyl]-1-[3-methyl-2-(3-methyl-2-{5-[1-(1-methyl-1-phenyl-ethyl)-1H-tetrazol-5-yl]-pentanoylamino}-butyrylamino)-butyryl]-pyrrolidin-3-yl ester 在 戴斯-马丁氧化剂 作用下， 生成 [(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
  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
• 作为产物：
  描述：

  methyl 5-(1,2,3,4-tetrazol-5-yl)valerate 在 sodium hydroxide 、 N-羟基-7-氮杂苯并三氮唑 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 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 、 三氯乙酸 作用下， 反应 2.0h， 生成 3,4-dihydro-1H-isoquinoline-2-carboxylic acid 5-[1-(cyclopropylcarbamoyl-hydroxy-methyl)-butylcarbamoyl]-1-[3-methyl-2-(3-methyl-2-{5-[1-(1-methyl-1-phenyl-ethyl)-1H-tetrazol-5-yl]-pentanoylamino}-butyrylamino)-butyryl]-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