2-{2-[2-(2-hexanoylamino-4-methoxycarbonylbenzoylamino)benzoylamino]-4-methoxycarbonylbenzoylamino}benzoic acid 1-hexyl ester | 180133-00-0

• 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: 2-{2-[2-(2-hexanoylamino-4-methoxycarbonylbenzoylamino)benzoylamino]-4-methoxycarbonylbenzoylamino}benzoic acid 1-hexyl ester
• 英文别名: N-[2-[N-[2-[N-(2-hexoxycarbonylphenyl)-C-hydroxycarbonimidoyl]-5-methoxycarbonylphenyl]-C-hydroxycarbonimidoyl]phenyl]-2-(1-hydroxyhexylideneamino)-4-methoxycarbonylbenzenecarboximidic acid
• CAS: 180133-00-0
• 化学式: C₄₄H₄₈N₄O₁₀
• 分子量: 792.886
• InChiKey: RCNZWXRAFHWDRU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.5
• 重原子数：
  58
• 可旋转键数：
  22
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  209
• 氢给体数：
  4
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  2-{2-[2-(2-hexanoylamino-4-methoxycarbonylbenzoylamino)benzoylamino]-4-methoxycarbonylbenzoylamino}benzoic acid 1-hexyl ester 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 54.0h， 以89%的产率得到2-{2-[2-(2-hexanoylamino-4-hydroxycarbonylbenzoylamino)benzoylamino]-4-hydroxycarbonylbenzoylamino}benzoic acid 1-hexyl ester
  参考文献：
  名称：

  Oligoanthranilamides. Non-Peptide Subunits That Show Formation of Specific Secondary Structure

  摘要：

  A family of novel oligomers based on the anthranilamide nucleus has been prepared and shown to form well-defined secondary structural features. H-1 NMR and X-ray crystallographic techniques have demonstrated that intramolecular hydrogen bonds play a key role in stabilizing both linear sheet and helical conformational forms.

  DOI：

  10.1021/ja9539857
• 作为产物：
  描述：

  2-nitrobenzoic acid 1-hexyl ester 在 palladium on activated charcoal 吡啶 、 氢气 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 4.0h， 生成 2-{2-[2-(2-hexanoylamino-4-methoxycarbonylbenzoylamino)benzoylamino]-4-methoxycarbonylbenzoylamino}benzoic acid 1-hexyl ester
  参考文献：
  名称：

  Oligoanthranilamides. Non-Peptide Subunits That Show Formation of Specific Secondary Structure

  摘要：

  A family of novel oligomers based on the anthranilamide nucleus has been prepared and shown to form well-defined secondary structural features. H-1 NMR and X-ray crystallographic techniques have demonstrated that intramolecular hydrogen bonds play a key role in stabilizing both linear sheet and helical conformational forms.

  DOI：

  10.1021/ja9539857