(E)-(S)-4-[((S)-6-Benzyloxycarbonylamino-5-oxo-1,2,3,5-tetrahydro-indolizine-3-carbonyl)-amino]-6-(trityl-carbamoyl)-hex-2-enoic acid ethyl ester | 433333-98-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: (E)-(S)-4-[((S)-6-Benzyloxycarbonylamino-5-oxo-1,2,3,5-tetrahydro-indolizine-3-carbonyl)-amino]-6-(trityl-carbamoyl)-hex-2-enoic acid ethyl ester
• 英文别名: ethyl (E,4S)-7-oxo-4-[[(3S)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-7-(tritylamino)hept-2-enoate
• CAS: 433333-98-3
• 化学式: C₄₅H₄₄N₄O₇
• 分子量: 752.867
• InChiKey: IGYLSVQRDKNZAF-SXFRFCKHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  56
• 可旋转键数：
  17
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  143
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  (E)-(S)-4-[((S)-6-Benzyloxycarbonylamino-5-oxo-1,2,3,5-tetrahydro-indolizine-3-carbonyl)-amino]-6-(trityl-carbamoyl)-hex-2-enoic acid ethyl ester 在 三异丙基硅烷 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以74%的产率得到(E)-(S)-4-[((S)-6-Benzyloxycarbonylamino-5-oxo-1,2,3,5-tetrahydro-indolizine-3-carbonyl)-amino]-6-carbamoyl-hex-2-enoic acid ethyl ester
  参考文献：
  名称：

  Structure-Based Design, Synthesis, and Biological Evaluation of Irreversible Human Rhinovirus 3C Protease Inhibitors. Part 7: Structure–Activity Studies of Bicyclic 2-Pyridone-Containing Peptidomimetics

  摘要：

  The structure-based design, chemical synthesis. and biological evaluation of bicyclic 2-pyridone-containing human rhinovirus (HRV) 3C protease (3CP) inhibitors are described. An optimized compound is shown to exhibit antiviral activity when tested against a variety of HRV serotypes (EC50's ranging from 0.037 to 0.162 muM). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00008-2
• 作为产物：
  描述：

  (S,E)-ethyl 4-(tert-butoxycarbonylamino)-7-oxo-7-(tritylamino)-hept-2-enoate 在 N-甲基吗啉 、 盐酸 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 1,4-二氧六环 为溶剂， 生成 (E)-(S)-4-[((S)-6-Benzyloxycarbonylamino-5-oxo-1,2,3,5-tetrahydro-indolizine-3-carbonyl)-amino]-6-(trityl-carbamoyl)-hex-2-enoic acid ethyl ester
  参考文献：
  名称：

  Structure-Based Design, Synthesis, and Biological Evaluation of Irreversible Human Rhinovirus 3C Protease Inhibitors. Part 7: Structure–Activity Studies of Bicyclic 2-Pyridone-Containing Peptidomimetics

  摘要：

  The structure-based design, chemical synthesis. and biological evaluation of bicyclic 2-pyridone-containing human rhinovirus (HRV) 3C protease (3CP) inhibitors are described. An optimized compound is shown to exhibit antiviral activity when tested against a variety of HRV serotypes (EC50's ranging from 0.037 to 0.162 muM). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00008-2