benzyl 5-((N'-(tert-butoxycarbonyl)-N-(6-methoxy-6-oxohexyl)carbamimidoyl)carbamoyl)-1H-pyrrole-2-carboxylate | 878627-31-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: benzyl 5-((N'-(tert-butoxycarbonyl)-N-(6-methoxy-6-oxohexyl)carbamimidoyl)carbamoyl)-1H-pyrrole-2-carboxylate
• CAS: 878627-31-7
• 化学式: C₂₆H₃₄N₄O₇
• 分子量: 514.579
• InChiKey: DUZKUEADCRRSSR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.72
• 重原子数：
  37.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  148.18
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  benzyl 5-((N'-(tert-butoxycarbonyl)-N-(6-methoxy-6-oxohexyl)carbamimidoyl)carbamoyl)-1H-pyrrole-2-carboxylate 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 以99%的产率得到6-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(5-phenylmethoxycarbonyl-1H-pyrrole-2-carbonyl)amino]methylidene]amino]hexanoic acid
  参考文献：
  名称：

  Ion Pair Driven Self-Assembly of a Flexible Bis-Zwitterion in Polar Solution:  Formation of Discrete Nanometer-Sized Cyclic Dimers

  摘要：

  The self-complementary flexible bis-zwitterion 1 forms discrete nanometer-sized cyclic dimers via ion pair driven self-assembly even in polar solvents. The existence of such dimers was confirmed by DOSY NMR, FAB-MS, and scattering experiments (DLS, SANS) which all indicate the concentration-dependent formation of cyclic dimers with a hydrodynamic radius of rH approximately 2.5 nm in solution.

  DOI：

  10.1021/ja056465c
• 作为产物：
  描述：

  benzyl 5-N-Boc-guanidinocarbonyl-1H-pyrrole-2-carboxylate 在 sodium hydride 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 54.0h， 生成 benzyl 5-((N'-(tert-butoxycarbonyl)-N-(6-methoxy-6-oxohexyl)carbamimidoyl)carbamoyl)-1H-pyrrole-2-carboxylate
  参考文献：
  名称：

  Ion Pair Driven Self-Assembly of a Flexible Bis-Zwitterion in Polar Solution:  Formation of Discrete Nanometer-Sized Cyclic Dimers

  摘要：

  The self-complementary flexible bis-zwitterion 1 forms discrete nanometer-sized cyclic dimers via ion pair driven self-assembly even in polar solvents. The existence of such dimers was confirmed by DOSY NMR, FAB-MS, and scattering experiments (DLS, SANS) which all indicate the concentration-dependent formation of cyclic dimers with a hydrodynamic radius of rH approximately 2.5 nm in solution.

  DOI：

  10.1021/ja056465c