tert-butyl ((S)-6-hydroxy-1-oxo-1-((S)-2-(((R)-1-phenylprop-2-yn-1-yl)carbamoyl)pyrrolidin-1-yl)hexan-2-yl)carbamate | 1229653-78-4

• 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: tert-butyl ((S)-6-hydroxy-1-oxo-1-((S)-2-(((R)-1-phenylprop-2-yn-1-yl)carbamoyl)pyrrolidin-1-yl)hexan-2-yl)carbamate
• CAS: 1229653-78-4
• 化学式: C₂₅H₃₅N₃O₅
• 分子量: 457.57
• InChiKey: OCSDFISEIXWYHH-HKBOAZHASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.52
• 重原子数：
  33.0
• 可旋转键数：
  9.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  107.97
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  、 tert-butyl ((S)-6-hydroxy-1-oxo-1-((S)-2-(((R)-1-phenylprop-2-yn-1-yl)carbamoyl)pyrrolidin-1-yl)hexan-2-yl)carbamate 在 copper(II) sulfate 、 sodium ascorbate 作用下， 以 水 、 叔丁醇 为溶剂， 以72%的产率得到
  参考文献：
  名称：

  Cyclopeptide Smac mimetics as antagonists of IAP proteins

  摘要：

  Two cyclopeptidic Smac mimetics, 2 and 3, were designed and synthesized. These two compounds bind to XIAP and cIAP-1/2 with low nanomolar affinities, and restore the activities of caspase-9 and caspase-3/-7 inhibited by XIAP. Compound 2 potently inhibits cancer cell growth and is 5-8 times more potent than the initial lead compound. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.03.114
• 作为产物：
  描述：

  、 BOC-L-6-羟基正亮氨酸 在 1-羟基苯并三唑 、 1,2-二氯乙烷 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 tert-butyl ((S)-6-hydroxy-1-oxo-1-((S)-2-(((R)-1-phenylprop-2-yn-1-yl)carbamoyl)pyrrolidin-1-yl)hexan-2-yl)carbamate
  参考文献：
  名称：

  Cyclopeptide Smac mimetics as antagonists of IAP proteins

  摘要：

  Two cyclopeptidic Smac mimetics, 2 and 3, were designed and synthesized. These two compounds bind to XIAP and cIAP-1/2 with low nanomolar affinities, and restore the activities of caspase-9 and caspase-3/-7 inhibited by XIAP. Compound 2 potently inhibits cancer cell growth and is 5-8 times more potent than the initial lead compound. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.03.114