(S)-2-((R)-2-hydroxy-2-phenylacetamido)-N-((S)-5-(3-((4-methoxy-2,3,6-trimethylphenyl)sulfonyl)guanidino)-1-oxo-1-(thiazol-2-yl)pentan-2-yl)-3-methylbutanamide | 894147-83-2

• 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: (S)-2-((R)-2-hydroxy-2-phenylacetamido)-N-((S)-5-(3-((4-methoxy-2,3,6-trimethylphenyl)sulfonyl)guanidino)-1-oxo-1-(thiazol-2-yl)pentan-2-yl)-3-methylbutanamide
• CAS: 894147-83-2
• 化学式: C₃₂H₄₂N₆O₇S₂
• 分子量: 686.853
• InChiKey: ROKHGEQLQKLESQ-AYRHNUGRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  47.0
• 可旋转键数：
  15.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  199.67
• 氢给体数：
  6.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  (S)-2-((R)-2-hydroxy-2-phenylacetamido)-N-((S)-5-(3-((4-methoxy-2,3,6-trimethylphenyl)sulfonyl)guanidino)-1-oxo-1-(thiazol-2-yl)pentan-2-yl)-3-methylbutanamide 在 茴香硫醚 、 水 、 三氟乙酸 作用下， 反应 3.0h， 生成 (S)-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-2-((R)-2-hydroxy-2-phenyl-acetylamino)-3-methyl-butyramide
  参考文献：
  名称：

  Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an α-ketothiazole arginine

  摘要：

  Using an alpha-ketothiazole arginine moiety as a key recognition element, a series of small peptidomimetic molecules was designed and synthesized, and their co-crystal structures with factor XIa were Studied in an effort to develop smaller, less peptidic inhibitors as antithrombotic agents. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.02.052
• 作为产物：
  描述：

  (S)-2-amino-N-((S)-5-(3-((4-methoxy-2,3,6-trimethylphenyl)sulfonyl)guanidino)-1-oxo-1-(thiazol-2-yl)pentan-2-yl)-3-methylbutanamide 、 D-扁桃酸 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (S)-2-((R)-2-hydroxy-2-phenylacetamido)-N-((S)-5-(3-((4-methoxy-2,3,6-trimethylphenyl)sulfonyl)guanidino)-1-oxo-1-(thiazol-2-yl)pentan-2-yl)-3-methylbutanamide
  参考文献：
  名称：

  Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an α-ketothiazole arginine

  摘要：

  Using an alpha-ketothiazole arginine moiety as a key recognition element, a series of small peptidomimetic molecules was designed and synthesized, and their co-crystal structures with factor XIa were Studied in an effort to develop smaller, less peptidic inhibitors as antithrombotic agents. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.02.052