di-tert-butyl ((3S,4S,10S,17S,23S,24S)-10,17-diisobutyl-3,7,7,20,20,24-hexamethyl-5,8,11,16,19,22-hexaoxo-6,9,12,15,18,21-hexaazahexacosane-4,23-diyl)dicarbamate | 1126445-08-6

• 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: di-tert-butyl ((3S,4S,10S,17S,23S,24S)-10,17-diisobutyl-3,7,7,20,20,24-hexamethyl-5,8,11,16,19,22-hexaoxo-6,9,12,15,18,21-hexaazahexacosane-4,23-diyl)dicarbamate
• CAS: 1126445-08-6
• 化学式: C₄₄H₈₂N₈O₁₀
• 分子量: 883.183
• InChiKey: XQDRDDJLPWCVBF-JNRWAQIZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.95
• 重原子数：
  62.0
• 可旋转键数：
  23.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  251.26
• 氢给体数：
  8.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  Boc-Ile-Aib-Leu-COOH 、 乙二胺 在 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 120.0h， 以94.1%的产率得到di-tert-butyl ((3S,4S,10S,17S,23S,24S)-10,17-diisobutyl-3,7,7,20,20,24-hexamethyl-5,8,11,16,19,22-hexaoxo-6,9,12,15,18,21-hexaazahexacosane-4,23-diyl)dicarbamate
  参考文献：
  名称：

  Design of a new foldamer turn-linker-turn in acyclic hexapeptides and formation of channels through self-assembly

  摘要：

  Single crystal X-ray diffraction studies and solvent dependent NMR titration reveal that the designed pepticles I and 11, Boc-Xx(1)-Aib(2)-Yy(3)-NH(CH2)(2)NH-Yy(3)-Aib(2)-Xx(1)-Boc, where Xx and Yy are lie and Leu in peptide I and Leu and Val in peptide 11, respectively, fold into a turn-linker-turn (T-L-T) conformation both in the solid state and in solution. In the crystalline state the T-L-T foldamers; of peptide I and II self-assemble to form a three-dimensional framework of channels. The insides of the channels are hydrophilic and found to contain solvent CHCl3 hydrogen bonded to exposed C=O of Aib located at the turn regions. (c) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2008.07.001