(4S,5S)-5-{3-[(S)-2-({[((S)-tert-Butoxycarbonyl-phenyl-methyl)-carbamoyl]-methyl}-carbamoyl)-1-cyclopropylmethyl-2-hydroxy-ethyl]-1-cyclopropylmethyl-ureidomethyl}-4-cyclohexyl-2,2-dimethyl-oxazolidine-3-carboxylic acid isobutyl ester | 881902-45-0

• 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: (4S,5S)-5-{3-[(S)-2-({[((S)-tert-Butoxycarbonyl-phenyl-methyl)-carbamoyl]-methyl}-carbamoyl)-1-cyclopropylmethyl-2-hydroxy-ethyl]-1-cyclopropylmethyl-ureidomethyl}-4-cyclohexyl-2,2-dimethyl-oxazolidine-3-carboxylic acid isobutyl ester
• CAS: 881902-45-0
• 化学式: C₄₃H₆₇N₅O₉
• 分子量: 798.033
• InChiKey: GPMDYEIQMBGUDW-CIIXTAQWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.43
• 重原子数：
  57.0
• 可旋转键数：
  17.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  175.84
• 氢给体数：
  4.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  (4S,5S)-5-{3-[(S)-2-({[((S)-tert-Butoxycarbonyl-phenyl-methyl)-carbamoyl]-methyl}-carbamoyl)-1-cyclopropylmethyl-2-hydroxy-ethyl]-1-cyclopropylmethyl-ureidomethyl}-4-cyclohexyl-2,2-dimethyl-oxazolidine-3-carboxylic acid isobutyl ester 在 戴斯-马丁氧化剂 作用下， 以 二氯甲烷 为溶剂， 以91%的产率得到(4S,5S)-5-{3-[2-({[((S)-tert-Butoxycarbonyl-phenyl-methyl)-carbamoyl]-methyl}-carbamoyl)-1-cyclopropylmethyl-2-oxo-ethyl]-1-cyclopropylmethyl-ureidomethyl}-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
• 作为产物：
  描述：

  在 lithium hydroxide 、 三氟化硼乙醚 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 (4S,5S)-5-{3-[(S)-2-({[((S)-tert-Butoxycarbonyl-phenyl-methyl)-carbamoyl]-methyl}-carbamoyl)-1-cyclopropylmethyl-2-hydroxy-ethyl]-1-cyclopropylmethyl-ureidomethyl}-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