N-Benzyloxy-N-{5-[(5S,8R,11S,13aR)-5-((S)-sec-butyl)-8-(4-methoxy-benzyl)-4,7,10,13-tetraoxo-tetradecahydro-3a,6,9,12-tetraaza-cyclopentacyclododecen-11-yl]-pentyl}-formamide | 727426-74-6

• 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-Benzyloxy-N-{5-[(5S,8R,11S,13aR)-5-((S)-sec-butyl)-8-(4-methoxy-benzyl)-4,7,10,13-tetraoxo-tetradecahydro-3a,6,9,12-tetraaza-cyclopentacyclododecen-11-yl]-pentyl}-formamide
• CAS: 727426-74-6
• 化学式: C₃₆H₄₉N₅O₇
• 分子量: 663.814
• InChiKey: WTVKJUKRTFPXCZ-JCJUPWRHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.89
• 重原子数：
  48.0
• 可旋转键数：
  15.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  146.38
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  N-Benzyloxy-N-{5-[(5S,8R,11S,13aR)-5-((S)-sec-butyl)-8-(4-methoxy-benzyl)-4,7,10,13-tetraoxo-tetradecahydro-3a,6,9,12-tetraaza-cyclopentacyclododecen-11-yl]-pentyl}-formamide 在 palladium on activated charcoal 氢气 作用下， 生成 cyclo(-L-Hly(For,OH)-D-Tyr(Me)-L-Ile-D-Pro-)
  参考文献：
  名称：

  Synthesis and histone deacetylase inhibitory activity of cyclic tetrapeptides containing a retrohydroxamate as zinc ligand

  摘要：

  Cyclic tetrapeptide retrohydroxamic acids were prepared as historic deacetylase (HDAC) inhibitors and evaluated the inhibitory activity and found that they have potential as anticancer drugs. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.018
• 作为产物：
  描述：

  1-{(2S,3S)-2-[(R)-2-tert-Butoxycarbonylamino-3-(4-methoxy-phenyl)-propionylamino]-3-methyl-pentanoyl}-pyrrolidine-2-carboxylic acid 在 四丁基氟化铵 、 1-羟基苯并三唑 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 三乙胺 、 N,N-二异丙基乙胺 、 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-Benzyloxy-N-{5-[(5S,8R,11S,13aR)-5-((S)-sec-butyl)-8-(4-methoxy-benzyl)-4,7,10,13-tetraoxo-tetradecahydro-3a,6,9,12-tetraaza-cyclopentacyclododecen-11-yl]-pentyl}-formamide
  参考文献：
  名称：

  Synthesis and histone deacetylase inhibitory activity of cyclic tetrapeptides containing a retrohydroxamate as zinc ligand

  摘要：

  Cyclic tetrapeptide retrohydroxamic acids were prepared as historic deacetylase (HDAC) inhibitors and evaluated the inhibitory activity and found that they have potential as anticancer drugs. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.018