benzyl N2-((R)-4-((S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanamido)-5-amino-5-oxopentanoyl)-N6-N6-acetyl-N2-(tert-butoxycarbonyl)-L-lysyl-D-alanyl-L-lysinate | 1171121-48-4

• 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: benzyl N2-((R)-4-((S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanamido)-5-amino-5-oxopentanoyl)-N6-N6-acetyl-N2-(tert-butoxycarbonyl)-L-lysyl-D-alanyl-L-lysinate
• CAS: 1171121-48-4
• 化学式: C₅₂H₇₀N₈O₁₂
• 分子量: 999.174
• InChiKey: OWDOFWBFLLWEBV-RMAIYMSCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.88
• 重原子数：
  72.0
• 可旋转键数：
  27.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  291.55
• 氢给体数：
  8.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  benzyl N2-((R)-4-((S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanamido)-5-amino-5-oxopentanoyl)-N6-N6-acetyl-N2-(tert-butoxycarbonyl)-L-lysyl-D-alanyl-L-lysinate 、 tert-butoxycarbonyl-L-alanyl-D-isoglutamine 在 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 以92%的产率得到benzyl N2-((R)-4-((S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanamido)-5-amino-5-oxopentanoyl)-N6-N6-acetyl-N2-((R)-5-amino-4-((S)-2-((tert-butoxycarbonyl)amino)propanamido)-5-oxopentanoyl)-L-lysyl-D-alanyl-L-lysinate
  参考文献：
  名称：

  Synthesis of crosslinked peptidoglycan fragments for investigation of their immunobiological functions

  摘要：

  The synthesis of crosslinked peptidoglycan (PGN) fragments from Streptococcus pneumoniae cell wall was achieved. The immunostimulatory activities, including the induction of IL-6 and the stimulation of the intracellular receptor Nod2, were also determined. The crosslinked PGN fragments were not major human Nod2 ligands. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.03.081
• 作为产物：
  描述：

  Fmoc-L-Ala-D-isoGln 、 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 以78%的产率得到benzyl N2-((R)-4-((S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanamido)-5-amino-5-oxopentanoyl)-N6-N6-acetyl-N2-(tert-butoxycarbonyl)-L-lysyl-D-alanyl-L-lysinate
  参考文献：
  名称：

  Synthesis of crosslinked peptidoglycan fragments for investigation of their immunobiological functions

  摘要：

  The synthesis of crosslinked peptidoglycan (PGN) fragments from Streptococcus pneumoniae cell wall was achieved. The immunostimulatory activities, including the induction of IL-6 and the stimulation of the intracellular receptor Nod2, were also determined. The crosslinked PGN fragments were not major human Nod2 ligands. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.03.081