di-tert-butyl 2,2'-((5,10-dioxo-5H,10H-diimidazo[1,5-a:1',5'-d]pyrazine-1,6-dicarbonyl)bis(azanediyl))(2S,2'S)-bis(5-(3-((2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl)guanidino)pentanoate) | 1217317-71-9

• 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: di-tert-butyl 2,2'-((5,10-dioxo-5H,10H-diimidazo[1,5-a:1',5'-d]pyrazine-1,6-dicarbonyl)bis(azanediyl))(2S,2'S)-bis(5-(3-((2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl)guanidino)pentanoate)
• CAS: 1217317-71-9
• 化学式: C₅₆H₇₆N₁₂O₁₄S₂
• 分子量: 1205.42
• InChiKey: HWQMTQHXANHZDP-ZPGRZCPFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.86
• 重原子数：
  84.0
• 可旋转键数：
  18.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  362.1
• 氢给体数：
  8.0
• 氢受体数：
  20.0

反应信息

• 作为反应物：
  描述：

  N-(carbobenzyloxy)ethylenediamine trifluoroacetate 、 di-tert-butyl 2,2'-((5,10-dioxo-5H,10H-diimidazo[1,5-a:1',5'-d]pyrazine-1,6-dicarbonyl)bis(azanediyl))(2S,2'S)-bis(5-(3-((2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl)guanidino)pentanoate) 以 二氯甲烷 为溶剂， 反应 19.0h， 以56%的产率得到
  参考文献：
  名称：

  Parallel Synthesis of An Oligomeric Imidazole-4,5-dicarboxamide Library

  摘要：

  A library of oligomeric compounds was synthesized based on the imidazole-4,5-dicarboxylic acid scaffold along, with amino acid esters and chiral diamines derived from amino acids. The final compounds incorporate nonpolar amino acids (Leu, Phe, Trp), polar amino acids (Ser, Asp, Arg), and neutral amino acids (Gly, Ala), and were designed to be useful in screening for inhibitors of protein-protein interactions. Many of the protected and deprotected oligomers show evidence of conformational isomers persistent at room temperature in aqueous solution. A total of 317 final oligomers, out of 441 targeted compounds, were obtained in high analytical purity and of sufficient quantity to submit them for high-throughput screening as part of the NIH Roadmap.

  DOI：

  10.1021/cc1000105
• 作为产物：
  描述：

  4H,9H-diimidazo<1,5-a; 1',5'-d>pyrazine-5,10-dione-1,6-dicarboxylic dichloride 、 tert-butyl (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)-sulfonylamino]methylidene]amino]pentanoate hydrochloride 在 N,N-二乙基苯胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.5h， 以89%的产率得到di-tert-butyl 2,2'-((5,10-dioxo-5H,10H-diimidazo[1,5-a:1',5'-d]pyrazine-1,6-dicarbonyl)bis(azanediyl))(2S,2'S)-bis(5-(3-((2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl)guanidino)pentanoate)
  参考文献：
  名称：

  Parallel Synthesis of An Oligomeric Imidazole-4,5-dicarboxamide Library

  摘要：

  A library of oligomeric compounds was synthesized based on the imidazole-4,5-dicarboxylic acid scaffold along, with amino acid esters and chiral diamines derived from amino acids. The final compounds incorporate nonpolar amino acids (Leu, Phe, Trp), polar amino acids (Ser, Asp, Arg), and neutral amino acids (Gly, Ala), and were designed to be useful in screening for inhibitors of protein-protein interactions. Many of the protected and deprotected oligomers show evidence of conformational isomers persistent at room temperature in aqueous solution. A total of 317 final oligomers, out of 441 targeted compounds, were obtained in high analytical purity and of sufficient quantity to submit them for high-throughput screening as part of the NIH Roadmap.

  DOI：

  10.1021/cc1000105