3-((4S,10S,13R)-13-amino-4-(2-(benzyloxy)-2-oxoethyl)-20,20,20-trifluoro-11-methyl-3,6,9,12,19-pentaoxo-10-(3-(3-tosylguanidino)propyl)-2,5,8,11,18-pentaazaicosyl)benzoic acid | 755729-53-4

• 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: 3-((4S,10S,13R)-13-amino-4-(2-(benzyloxy)-2-oxoethyl)-20,20,20-trifluoro-11-methyl-3,6,9,12,19-pentaoxo-10-(3-(3-tosylguanidino)propyl)-2,5,8,11,18-pentaazaicosyl)benzoic acid
• CAS: 755729-53-4
• 化学式: C₄₃H₅₄F₃N₉O₁₁S
• 分子量: 962.017
• InChiKey: OSUGNJYMGZQXAP-WKNISULPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.33
• 重原子数：
  67.0
• 可旋转键数：
  25.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  308.38
• 氢给体数：
  9.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  3-((4S,10S,13R)-13-amino-4-(2-(benzyloxy)-2-oxoethyl)-20,20,20-trifluoro-11-methyl-3,6,9,12,19-pentaoxo-10-(3-(3-tosylguanidino)propyl)-2,5,8,11,18-pentaazaicosyl)benzoic acid 在 哌啶 、 三氟甲磺酸 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 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
  参考文献：
  名称：

  Tc-99m-labeled fibrinogen receptor antagonists: design and synthesis of cyclic RGD peptides for the detection of thrombi

  摘要：

  Tc-99m labeled derivatives of N-Me-Arg-Gly-Asp containing cyclic peptide GP IIb/IIIa receptor antagonists are potential radiopharmaceuticals for the diagnosis of thrombosis. The design and synthesis of these peptides are described. These compounds are incorporated in rapidly growing thrombi under both arterial and venous conditions in canine models. Thrombi are clearly visible in images acquired at 50 min. Copyright (C) 1996 The DuPont Merck Pharmaceutical Company.

  DOI：

  10.1016/0960-894x(96)00282-x
• 作为产物：
  描述：

  N-Boc-L-aspartyl(benzyl)-3-(aminomethyl)benzoic acid 在 盐酸 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 生成 3-((4S,10S,13R)-13-amino-4-(2-(benzyloxy)-2-oxoethyl)-20,20,20-trifluoro-11-methyl-3,6,9,12,19-pentaoxo-10-(3-(3-tosylguanidino)propyl)-2,5,8,11,18-pentaazaicosyl)benzoic acid
  参考文献：
  名称：

  Tc-99m-labeled fibrinogen receptor antagonists: design and synthesis of cyclic RGD peptides for the detection of thrombi

  摘要：

  Tc-99m labeled derivatives of N-Me-Arg-Gly-Asp containing cyclic peptide GP IIb/IIIa receptor antagonists are potential radiopharmaceuticals for the diagnosis of thrombosis. The design and synthesis of these peptides are described. These compounds are incorporated in rapidly growing thrombi under both arterial and venous conditions in canine models. Thrombi are clearly visible in images acquired at 50 min. Copyright (C) 1996 The DuPont Merck Pharmaceutical Company.

  DOI：

  10.1016/0960-894x(96)00282-x