(R)-5-Guanidino-2-phenylmethanesulfonylamino-pentanoic acid ({(S)-1-benzyl-2-hydroxy-2-[(phenethylcarbamoyl-methyl)-carbamoyl]-ethylcarbamoyl}-methyl)-methyl-amide | 315249-56-0

• 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: (R)-5-Guanidino-2-phenylmethanesulfonylamino-pentanoic acid ({(S)-1-benzyl-2-hydroxy-2-[(phenethylcarbamoyl-methyl)-carbamoyl]-ethylcarbamoyl}-methyl)-methyl-amide
• CAS: 315249-56-0
• 化学式: C₃₆H₄₈N₈O₇S
• 分子量: 736.893
• InChiKey: ZAJUNOJSOFMYJH-QRBFTZNISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.24
• 重原子数：
  52.0
• 可旋转键数：
  21.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  235.91
• 氢给体数：
  8.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  (R)-5-Guanidino-2-phenylmethanesulfonylamino-pentanoic acid ({(S)-1-benzyl-2-hydroxy-2-[(phenethylcarbamoyl-methyl)-carbamoyl]-ethylcarbamoyl}-methyl)-methyl-amide 在 二氯乙酸 、 二甲基亚砜 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 甲苯 为溶剂， 生成 (R)-5-Guanidino-2-phenylmethanesulfonylamino-pentanoic acid ({(S)-1-benzyl-2-oxo-2-[(phenethylcarbamoyl-methyl)-carbamoyl]-ethylcarbamoyl}-methyl)-methyl-amide
  参考文献：
  名称：

  Novel, potent and selective chimeric FXa inhibitors featuring hydrophobic p1-ketoamide moieties

  摘要：

  Judicious combination of P-region sequences of highly potent anticoagulant proteins including NAPS, NAP6, Ecotin, and Antistasin with SAR from small molecule FXa inhibitors led to a series of chimeric inhibitors of formula 1a-j. We report herein the design, synthesis, and biological activity of this novel family of FXa inhibitors that express both high in vitro potency and superb selectivity against related serine proteases. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00458-3
• 作为产物：
  描述：

  在 palladium on activated charcoal N-甲基吗啉 、 盐酸 、 lithium hydroxide 、 N-羟基-7-氮杂苯并三氮唑 、 氢气 、 三乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 甲醇 、 乙醇 、 水 、 溶剂黄146 、 乙腈 为溶剂， 生成 (R)-5-Guanidino-2-phenylmethanesulfonylamino-pentanoic acid ({(S)-1-benzyl-2-hydroxy-2-[(phenethylcarbamoyl-methyl)-carbamoyl]-ethylcarbamoyl}-methyl)-methyl-amide
  参考文献：
  名称：

  Novel, potent and selective chimeric FXa inhibitors featuring hydrophobic p1-ketoamide moieties

  摘要：

  Judicious combination of P-region sequences of highly potent anticoagulant proteins including NAPS, NAP6, Ecotin, and Antistasin with SAR from small molecule FXa inhibitors led to a series of chimeric inhibitors of formula 1a-j. We report herein the design, synthesis, and biological activity of this novel family of FXa inhibitors that express both high in vitro potency and superb selectivity against related serine proteases. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00458-3