Dibutyl 5-[[2-[[3-[[2-[3,5-bis(butoxycarbonyl)anilino]-2-oxoethyl]carbamoyl]-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoyl]amino]acetyl]amino]benzene-1,3-dicarboxylate | 852355-48-7

• 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: Dibutyl 5-[[2-[[3-[[2-[3,5-bis(butoxycarbonyl)anilino]-2-oxoethyl]carbamoyl]-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoyl]amino]acetyl]amino]benzene-1,3-dicarboxylate
• CAS: 852355-48-7
• 化学式: C₅₄H₆₄N₆O₁₅
• 分子量: 1037.13
• InChiKey: ZXOVSAMYQHVMGB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  75
• 可旋转键数：
  34
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  289
• 氢给体数：
  6
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  Dibutyl 5-[[2-[[3-[[2-[3,5-bis(butoxycarbonyl)anilino]-2-oxoethyl]carbamoyl]-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoyl]amino]acetyl]amino]benzene-1,3-dicarboxylate 在 palladium on activated charcoal 氢气 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 20.0 ℃ 、101.32 kPa 条件下， 反应 12.0h， 以97%的产率得到Dibutyl 5-[[2-[[3-[(2-aminoacetyl)amino]-5-[[2-[3,5-bis(butoxycarbonyl)anilino]-2-oxoethyl]carbamoyl]benzoyl]amino]acetyl]amino]benzene-1,3-dicarboxylate
  参考文献：
  名称：

  Arylamide Dendrimers with Flexible Linkers via Haloacyl Halide Method

  摘要：

  Soluble arylamide dendrons with flexible linkers, peripheral ester or carboxyl groups (R), and focal amino or halogen functionalities (F) were synthesized from aryl glycineamide (AG) building blocks. The AG blocks were prepared in high yields from trivial starting materials by Fischer's haloacyl halide method, which also could be extended to the dendrimer synthesis itself. The G2 AG dendrons were coupled to a Pd porphyrin core, demonstrating outstanding encapsulation efficiency in aqueous solutions.

  DOI：

  10.1021/ol050341n
• 作为产物：
  描述：

  3,5-dicarboxyphenyl glycinamide 在 N-甲基吗啉 、 4-chloro-2,4-dimethoxytriazine 、 碳酸氢钠 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 20.0h， 生成 Dibutyl 5-[[2-[[3-[[2-[3,5-bis(butoxycarbonyl)anilino]-2-oxoethyl]carbamoyl]-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoyl]amino]acetyl]amino]benzene-1,3-dicarboxylate
  参考文献：
  名称：

  Arylamide Dendrimers with Flexible Linkers via Haloacyl Halide Method

  摘要：

  Soluble arylamide dendrons with flexible linkers, peripheral ester or carboxyl groups (R), and focal amino or halogen functionalities (F) were synthesized from aryl glycineamide (AG) building blocks. The AG blocks were prepared in high yields from trivial starting materials by Fischer's haloacyl halide method, which also could be extended to the dendrimer synthesis itself. The G2 AG dendrons were coupled to a Pd porphyrin core, demonstrating outstanding encapsulation efficiency in aqueous solutions.

  DOI：

  10.1021/ol050341n