octyl 3-amino-5-(2-(5-amino-2-(octyloxy)benzamido)acetamido)benzoate | 1340541-33-4

• 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 3-amino-5-(2-(5-amino-2-(octyloxy)benzamido)acetamido)benzoate
• CAS: 1340541-33-4
• 化学式: C₃₂H₄₈N₄O₅
• 分子量: 568.757
• InChiKey: PZHLBLXZZCJTLG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.48
• 重原子数：
  41.0
• 可旋转键数：
  20.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  145.77
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  2-十一烯酸 、 octyl 3-amino-5-(2-(5-amino-2-(octyloxy)benzamido)acetamido)benzoate 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 24.5h， 以81%的产率得到Octyl 3-[[2-[[2-octoxy-5-(undec-10-enoylamino)benzoyl]amino]acetyl]amino]-5-(undec-10-enoylamino)benzoate
  参考文献：
  名称：

  Interplay of Olefin Metathesis and Multiple Hydrogen Bonding Interactions: Covalently Cross-linked Zippers

  摘要：

  Hydrogen-bonded zippers bearing terminal alkene groups were treated with Grubbs' catalyst, leading to covalently cross-linked zippers without violating H-bonding sequence specificity. The yield of a cross-linked zipper depended on the stability of its H-bonded precursor, with a weakly associating pair giving reasonable yields only at high concentrations while strongly associating pairs showed nearly quantitative yields. The Integration of thermodynamic (H-bonding) and kinetic (irreversible C=C bond formation) processes suggests the possibility of developing many different covalent association units for constructing molecular structures based on a self-assembling way.

  DOI：

  10.1021/ol201282d
• 作为产物：
  描述：

  在 palladium 10% on activated carbon 、 氢气 作用下， 以 二氯甲烷 为溶剂， 以97.7%的产率得到octyl 3-amino-5-(2-(5-amino-2-(octyloxy)benzamido)acetamido)benzoate
  参考文献：
  名称：

  Interplay of Olefin Metathesis and Multiple Hydrogen Bonding Interactions: Covalently Cross-linked Zippers

  摘要：

  Hydrogen-bonded zippers bearing terminal alkene groups were treated with Grubbs' catalyst, leading to covalently cross-linked zippers without violating H-bonding sequence specificity. The yield of a cross-linked zipper depended on the stability of its H-bonded precursor, with a weakly associating pair giving reasonable yields only at high concentrations while strongly associating pairs showed nearly quantitative yields. The Integration of thermodynamic (H-bonding) and kinetic (irreversible C=C bond formation) processes suggests the possibility of developing many different covalent association units for constructing molecular structures based on a self-assembling way.

  DOI：

  10.1021/ol201282d