octyl (2S)-2-[[3-[[2-[2-[N-[3-(N-[2-[2-[3,5-bis[[(2S)-1-octoxy-1-oxopropan-2-yl]carbamoyl]anilino]-2-oxoethyl]sulfanylacetyl]anilino)propyl]anilino]-2-oxoethyl]sulfanylacetyl]amino]-5-[[(2S)-1-octoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate | 1315303-57-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: octyl (2S)-2-[[3-[[2-[2-[N-[3-(N-[2-[2-[3,5-bis[[(2S)-1-octoxy-1-oxopropan-2-yl]carbamoyl]anilino]-2-oxoethyl]sulfanylacetyl]anilino)propyl]anilino]-2-oxoethyl]sulfanylacetyl]amino]-5-[[(2S)-1-octoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate
• CAS: 1315303-57-1
• 化学式: C₈₃H₁₂₀N₈O₁₆S₂
• 分子量: 1550.04
• InChiKey: ZPILKRHUQQJPEB-RLANMGNTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.9
• 重原子数：
  109
• 可旋转键数：
  60
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  371
• 氢给体数：
  6
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  2-bromo-N-[3-(N-(2-bromoacetyl)anilino)propyl]-N-phenylacetamide 、 octyl (2S)-2-[[3-[[(2S)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-5-[(2-sulfanylacetyl)amino]benzoyl]amino]propanoate 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以46%的产率得到octyl (2S)-2-[[3-[[2-[2-[N-[3-(N-[2-[2-[3,5-bis[[(2S)-1-octoxy-1-oxopropan-2-yl]carbamoyl]anilino]-2-oxoethyl]sulfanylacetyl]anilino)propyl]anilino]-2-oxoethyl]sulfanylacetyl]amino]-5-[[(2S)-1-octoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoate
  参考文献：
  名称：

  Covalent Reinforcement of Hydrogen-Bonded Discs into Stably Folded Helical Structures

  摘要：

  The presence of covalent tethers significantly enhanced the stability of structures consisting of helically arranged benzenetricarboxamide units that otherwise undergo very weak hydrogen-bonding interaction. The resultant molecular structures were probed by computational study, which predicted folded conformations consisting of helically arranged discs. Experimental studies confirmed the H-bonding interaction between the disk units, the monomeric nature of the corresponding molecules in solution, and the helical conformations of such molecules.

  DOI：

  10.1021/ol201526g

文献信息

• Covalent Reinforcement of Hydrogen-Bonded Discs into Stably Folded Helical Structures
  作者：Zhongzhu Chen、Nathaniel D. Urban、Yi Gao、Wenrui Zhang、Jingen Deng、Jin Zhu、Xiao Cheng Zeng、Bing Gong

  DOI：10.1021/ol201526g

  日期：2011.8.5

  The presence of covalent tethers significantly enhanced the stability of structures consisting of helically arranged benzenetricarboxamide units that otherwise undergo very weak hydrogen-bonding interaction. The resultant molecular structures were probed by computational study, which predicted folded conformations consisting of helically arranged discs. Experimental studies confirmed the H-bonding interaction between the disk units, the monomeric nature of the corresponding molecules in solution, and the helical conformations of such molecules.