4-[[(2S)-1-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-[(4-benzoylbenzoyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid | 505077-11-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 生物素及其衍生物
• 英文名称: 4-[[(2S)-1-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-[(4-benzoylbenzoyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• CAS: 505077-11-2
• 化学式: C₃₉H₅₁N₇O₁₁S
• 分子量: 825.94
• InChiKey: VGOMGKVOISLLKL-DWNBPJMTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  58
• 可旋转键数：
  26
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  285
• 氢给体数：
  8
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  N-羟基磺酸琥珀酰亚胺 、 4-[[(2S)-1-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-[(4-benzoylbenzoyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid 在 三正丁胺 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 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 1-[4-[[(2S)-1-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-[(4-benzoylbenzoyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
  参考文献：
  名称：

  A Modular Cross-Linking Approach for Exploring Protein Interactions

  摘要：

  A method is described for the elucidation of protein-protein interactions using novel cross-linking reagents and mass spectrometry. The method incorporates (1) a modular solid-phase synthetic strategy for generating the cross-linking reagents, (2) enrichment and digestion of cross-linked proteins using microconcentrators, (3) mass spectrometric analysis of cross-linked peptides, and (4) comprehensive computational analysis of the cross-linking data. This integrated approach has been applied to the study of cross-linking between the components of the heterodimeric protein complex negative cofactor 2.

  DOI：

  10.1021/ja026917a
• 作为产物：
  描述：

  N-Boc-N'-biotinyl-3,6-dioxaoctane-1,8-diamine 在 苯甲醚 、 三氟乙酸 作用下， 反应 1.0h， 生成 4-[[(2S)-1-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-[(4-benzoylbenzoyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
  参考文献：
  名称：

  A Modular Cross-Linking Approach for Exploring Protein Interactions

  摘要：

  A method is described for the elucidation of protein-protein interactions using novel cross-linking reagents and mass spectrometry. The method incorporates (1) a modular solid-phase synthetic strategy for generating the cross-linking reagents, (2) enrichment and digestion of cross-linked proteins using microconcentrators, (3) mass spectrometric analysis of cross-linked peptides, and (4) comprehensive computational analysis of the cross-linking data. This integrated approach has been applied to the study of cross-linking between the components of the heterodimeric protein complex negative cofactor 2.

  DOI：

  10.1021/ja026917a