(E)-(S)-5-((S)-2-{3-[(R)-2-tert-Butoxycarbonylamino-3-(4-methoxy-phenyl)-propionylamino]-propionyloxy}-4-methyl-pentanoyloxy)-6-oxo-8-phenyl-oct-2-en-7-ynoic acid tert-butyl ester | 178977-45-2

• 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: (E)-(S)-5-((S)-2-{3-[(R)-2-tert-Butoxycarbonylamino-3-(4-methoxy-phenyl)-propionylamino]-propionyloxy}-4-methyl-pentanoyloxy)-6-oxo-8-phenyl-oct-2-en-7-ynoic acid tert-butyl ester
• CAS: 178977-45-2
• 化学式: C₄₂H₅₄N₂O₁₁
• 分子量: 762.898
• InChiKey: OQQSBZUKCMILNH-VXXPCSFVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.42
• 重原子数：
  55.0
• 可旋转键数：
  17.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  172.63
• 氢给体数：
  2.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  (E)-(S)-5-((S)-2-{3-[(R)-2-tert-Butoxycarbonylamino-3-(4-methoxy-phenyl)-propionylamino]-propionyloxy}-4-methyl-pentanoyloxy)-6-oxo-8-phenyl-oct-2-en-7-ynoic acid tert-butyl ester 在 (苯并三唑-1-基氧基)二哌啶碳鎓六氟磷酸盐 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 生成 I(2)-Alanine, N-[N-[5-[(2-hydroxy-4-methyl-1-oxopentyl)oxy]-1,6-dioxo-8-phenyl-2-octen-7-ynyl]-O-methyl-D-tyrosyl]-, I(3/4)-lactone, [S-[R*,R*-(E)]]-
  参考文献：
  名称：

  Synthesis and in vitro cytotoxicity of cryptophycins and related analogs

  摘要：

  Several members of the Cryptophycin family were synthesised using a straightforward convergent approach, The proposed synthetic route was used to prepare novel analogs of Cryptophycins A and B in which the benzylic epoxide moiety was replaced by alternate electrophilic functions. The effect of these modifications on cytotoxic activity was determined on several tumor cell lines. (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00182-5
• 作为产物：
  描述：

  (S)-5-Phenylethynyl-4-(tetrahydro-pyran-2-yloxy)-tetrahydro-furan-2-ol 在 4-二甲氨基吡啶 、 草酰氯 、 trichlorobenzoyl chloride 、 水 、 溶剂黄146 、 二甲基亚砜 、 三乙胺 作用下， 生成 (E)-(S)-5-((S)-2-{3-[(R)-2-tert-Butoxycarbonylamino-3-(4-methoxy-phenyl)-propionylamino]-propionyloxy}-4-methyl-pentanoyloxy)-6-oxo-8-phenyl-oct-2-en-7-ynoic acid tert-butyl ester
  参考文献：
  名称：

  Synthesis and in vitro cytotoxicity of cryptophycins and related analogs

  摘要：

  Several members of the Cryptophycin family were synthesised using a straightforward convergent approach, The proposed synthetic route was used to prepare novel analogs of Cryptophycins A and B in which the benzylic epoxide moiety was replaced by alternate electrophilic functions. The effect of these modifications on cytotoxic activity was determined on several tumor cell lines. (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00182-5