2-[3-(N'-{6-amino-2-[2-(3-phenoxyphenyl)acetylamino]hexanoyl}hydrazino)-4,4,4-trifluorobutyrylamino]-3-phenylpropionic acid methyl ester trifluoroacetic acid salt | 1123546-12-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: 2-[3-(N'-{6-amino-2-[2-(3-phenoxyphenyl)acetylamino]hexanoyl}hydrazino)-4,4,4-trifluorobutyrylamino]-3-phenylpropionic acid methyl ester trifluoroacetic acid salt
• CAS: 1123546-12-2
• 化学式: C₂HF₃O₂*C₃₄H₄₀F₃N₅O₆
• 分子量: 785.741
• InChiKey: PEHHJOATHZGEJD-UCEJELCRSA-N

物化性质

• 熔点：
  90-92 °C

计算性质

• 辛醇/水分配系数(LogP)：
  4.11
• 重原子数：
  55.0
• 可旋转键数：
  18.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  198.18
• 氢给体数：
  6.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  2-[3-(N'-{6-amino-2-[2-(3-phenoxyphenyl)acetylamino]hexanoyl}hydrazino)-4,4,4-trifluorobutyrylamino]-3-phenylpropionic acid methyl ester 、 三氟乙酸 以 甲醇 为溶剂， 以259 mg的产率得到2-[3-(N'-{6-amino-2-[2-(3-phenoxyphenyl)acetylamino]hexanoyl}hydrazino)-4,4,4-trifluorobutyrylamino]-3-phenylpropionic acid methyl ester trifluoroacetic acid salt
  参考文献：
  名称：

  Novel fluorinated pseudopeptides as proteasome inhibitors

  摘要：

  We have designed novel small inhibitors of rabbit 20S proteasome using a trifluoromethyl-beta-hydrazino acid scaffold. Structural variations influenced their inhibition of the three types of active sites. Proteasome inhibition at the micromolar level was selective, calpain I and cathepsin B were not inhibited. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.11.012