5-({1-[2-({[(tert-butoxycarbonyl-phenyl-methyl)-carbamoyl]-methyl}-carbamoyl)-1-cyclopropylmethyl-2-hydroxy-ethylcarbamoyl]-2-cyclopropyl-ethylcarbamoyl}-methyl)-4-cyclohexyl-2,2-dimethyl-oxazolidine-3-carboxylic acid isobutyl ester | 905927-66-4

• 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: 5-({1-[2-({[(tert-butoxycarbonyl-phenyl-methyl)-carbamoyl]-methyl}-carbamoyl)-1-cyclopropylmethyl-2-hydroxy-ethylcarbamoyl]-2-cyclopropyl-ethylcarbamoyl}-methyl)-4-cyclohexyl-2,2-dimethyl-oxazolidine-3-carboxylic acid isobutyl ester
• CAS: 905927-66-4
• 化学式: C₄₅H₆₉N₅O₁₀
• 分子量: 840.07
• InChiKey: LGXXPSFEABJJPN-IEDKGMHHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  60.0
• 可旋转键数：
  19.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  201.7
• 氢给体数：
  5.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  5-({1-[2-({[(tert-butoxycarbonyl-phenyl-methyl)-carbamoyl]-methyl}-carbamoyl)-1-cyclopropylmethyl-2-hydroxy-ethylcarbamoyl]-2-cyclopropyl-ethylcarbamoyl}-methyl)-4-cyclohexyl-2,2-dimethyl-oxazolidine-3-carboxylic acid isobutyl ester 在 戴斯-马丁氧化剂 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 (2S)-2-(2-{3-[(2S)-2-[(3S,4S)-4-cyclohexyl-3-hydroxy-4-{[(2-methylpropoxy)carbonyl]amino}butanamido]-3-cyclopropylpropanamido]-4-cyclopropyl-2-oxobutanamido}acetamido)-2-phenylacetic acid
  参考文献：
  名称：

  Depeptidization efforts on α-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity

  摘要：

  Depeptidization efforts of the P-3-P-2 region of P-3 capped alpha-ketoamide inhibitor of HCV NS3 serine protease I are reported. We clearly established that N-methylation of the P-2 nitrogen and modification of the P-2' carboxylic acid terminus were essential for activity in the replicon assay. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.013
• 作为产物：
  描述：

  (S)-Boc-cyclohexylglycinal 在 N-甲基吗啉 、 盐酸 、 lithium hydroxide 、 三氟化硼乙醚 、 sodium carbonate 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 zinc dibromide 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 为溶剂， 生成 5-({1-[2-({[(tert-butoxycarbonyl-phenyl-methyl)-carbamoyl]-methyl}-carbamoyl)-1-cyclopropylmethyl-2-hydroxy-ethylcarbamoyl]-2-cyclopropyl-ethylcarbamoyl}-methyl)-4-cyclohexyl-2,2-dimethyl-oxazolidine-3-carboxylic acid isobutyl ester
  参考文献：
  名称：

  Depeptidization efforts on α-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity

  摘要：

  Depeptidization efforts of the P-3-P-2 region of P-3 capped alpha-ketoamide inhibitor of HCV NS3 serine protease I are reported. We clearly established that N-methylation of the P-2 nitrogen and modification of the P-2' carboxylic acid terminus were essential for activity in the replicon assay. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.013