benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-5-morpholin-4-yl-1,5-dioxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamate | 1163302-32-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-5-morpholin-4-yl-1,5-dioxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• CAS: 1163302-32-6
• 化学式: C₃₁H₄₃N₅O₇S
• 分子量: 629.778
• InChiKey: DFKJDRAUDBLYQE-GNKBHMEESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  44
• 可旋转键数：
  16
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  184
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  、 Z-Val-Leu-OH 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， 生成 benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-5-morpholin-4-yl-1,5-dioxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-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

文献信息

• New developments for the design, synthesis and biological evaluation of potent SARS-CoV 3CLpro inhibitors
  作者：Thomas Regnier、Diganta Sarma、Koushi Hidaka、Usman Bacha、Ernesto Freire、Yoshio Hayashi、Yoshiaki Kiso

  DOI：10.1016/j.bmcl.2009.03.118

  日期：2009.5

  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.