benzyl ((7S,10S,13S)-10-isobutyl-7-(methoxy(methyl)carbamoyl)-3,14-dimethyl-4,9,12-trioxo-2-oxa-3,8,11-triazapentadecan-13-yl)carbamate | 1163302-42-8

• 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: benzyl ((7S,10S,13S)-10-isobutyl-7-(methoxy(methyl)carbamoyl)-3,14-dimethyl-4,9,12-trioxo-2-oxa-3,8,11-triazapentadecan-13-yl)carbamate
• CAS: 1163302-42-8
• 化学式: C₂₈H₄₅N₅O₈
• 分子量: 579.694
• InChiKey: JPLUGNFRTCUBFF-FIXSFTCYSA-N

物化性质

• 密度：
  1.159±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.77
• 重原子数：
  41.0
• 可旋转键数：
  16.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  155.61
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  噻唑 、 benzyl ((7S,10S,13S)-10-isobutyl-7-(methoxy(methyl)carbamoyl)-3,14-dimethyl-4,9,12-trioxo-2-oxa-3,8,11-triazapentadecan-13-yl)carbamate 在 正丁基锂 作用下， 反应 2.5h， 生成 Cbz-Val-Leu-Glu(thiazol-2-yl)-thiazol-2-yl
  参考文献：
  名称：

  New developments for the design, synthesis and biological evaluation of potent SARS-CoV 3CLpro inhibitors

  摘要：

  A series of trifluoromethyl, benzothiazolyl or thiazolyl ketone-containing peptidic compounds as SARS-CoV 3CL protease inhibitors were developed and their potency was evaluated by in vitro protease inhibitory assays. Three candidates had encouraging results for the development of new anti-SARS compounds. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.118
• 作为产物：
  描述：

  ((benzyloxy)carbonyl)-L-valyl-L-leucyl-L-glutamic acid 、 N-甲基-N-甲氧基胺盐酸盐 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以90%的产率得到benzyl ((7S,10S,13S)-10-isobutyl-7-(methoxy(methyl)carbamoyl)-3,14-dimethyl-4,9,12-trioxo-2-oxa-3,8,11-triazapentadecan-13-yl)carbamate
  参考文献：
  名称：

  New developments for the design, synthesis and biological evaluation of potent SARS-CoV 3CLpro inhibitors

  摘要：

  A series of trifluoromethyl, benzothiazolyl or thiazolyl ketone-containing peptidic compounds as SARS-CoV 3CL protease inhibitors were developed and their potency was evaluated by in vitro protease inhibitory assays. Three candidates had encouraging results for the development of new anti-SARS compounds. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.118