N-[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]decanamide | 1034140-81-2

• 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: N-[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]decanamide
• CAS: 1034140-81-2
• 化学式: C₂₆H₃₉F₃N₂O₃
• 分子量: 484.602
• InChiKey: YXPNSNGUEDOICU-KEKNWZKVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  34
• 可旋转键数：
  16
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  75.3
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  N-((2S)-4-methyl-1-oxo-1-((4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino)pentan-2-yl)decanamide 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 3.0h， 以85%的产率得到N-[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]decanamide
  参考文献：
  名称：

  Design, synthesis, and evaluation of trifluoromethyl ketones as inhibitors of SARS-CoV 3CL protease

  摘要：

  A series of trifluoromethyl ketones as SARS-CoV 3CL protease inhibitors was developed. The inhibitors were synthesized in four steps from commercially available compounds. Three different amino acids were explored in the P1-position and in the P2-P4 positions varying amino acids and long alkyl chain were incorporated. All inhibitors were evaluated in an in vitro assay using purified enzyme and fluorogenic substrate peptide. One of the inhibitors showed a time-dependent inhibition, with a K-i value of 0.3 mu M after 4 h incubation. (c) 2008 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmc.2008.02.040

文献信息

• Design, synthesis, and evaluation of trifluoromethyl ketones as inhibitors of SARS-CoV 3CL protease
  作者：Yi-Ming Shao、Wen-Bin Yang、Tun-Hsun Kuo、Keng-Chang Tsai、Chun-Hung Lin、An-Suei Yang、Po-Huang Liang、Chi-Huey Wong

  DOI：10.1016/j.bmc.2008.02.040

  日期：2008.4

  A series of trifluoromethyl ketones as SARS-CoV 3CL protease inhibitors was developed. The inhibitors were synthesized in four steps from commercially available compounds. Three different amino acids were explored in the P1-position and in the P2-P4 positions varying amino acids and long alkyl chain were incorporated. All inhibitors were evaluated in an in vitro assay using purified enzyme and fluorogenic substrate peptide. One of the inhibitors showed a time-dependent inhibition, with a K-i value of 0.3 mu M after 4 h incubation. (c) 2008 Published by Elsevier Ltd.