N-[2-[[2-[[3-[[[2-[(2-benzamidoacetyl)amino]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide | 1037569-87-1

• 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: N-[2-[[2-[[3-[[[2-[(2-benzamidoacetyl)amino]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
• CAS: 1037569-87-1
• 化学式: C₃₀H₃₂N₆O₆
• 分子量: 572.621
• InChiKey: CKEIAGWOVIPZFO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  42
• 可旋转键数：
  14
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  175
• 氢给体数：
  6
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  间苯二甲胺 、 苯甲酰-甘氨酰基-氨基乙酸 在 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 以68%的产率得到N-[2-[[2-[[3-[[[2-[(2-benzamidoacetyl)amino]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
  参考文献：
  名称：

  Design, synthesis, and biological evaluation of glycine-based molecular tongs as inhibitors of Aβ1–40 aggregation in vitro

  摘要：

  A series of N-terminus benzamides of glycine-based symmetric peptides, linked to m-xylylenediamine and 3,4'-oxydianiline spacers, were prepared and tested as inhibitors of beta-amyloid peptide A beta(1 - 40) aggregation in vitro. Compounds with good anti-aggregating activity were detected. Polyphenolic amides showed the highest anti-aggregating activity, with IC50 values in the micromolar range. Structure - activity relationships suggested that pi - pi stacking and hydrogen-bonding interactions play a key role in the inhibition of A beta(1 - 40) self-assembly leading to amyloid fibrils. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.03.052