dibenzyl 5,5'-(3,33-bis((tert-butoxycarbonyl)imino)-10,26-dioxo-15,18,21-trioxa-2,4,11,25,32,34-hexaazapentatriacontanedioyl)bis(1H-pyrrole-2-carboxylate) | 878627-34-0

• 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: dibenzyl 5,5'-(3,33-bis((tert-butoxycarbonyl)imino)-10,26-dioxo-15,18,21-trioxa-2,4,11,25,32,34-hexaazapentatriacontanedioyl)bis(1H-pyrrole-2-carboxylate)
• CAS: 878627-34-0
• 化学式: C₆₀H₈₄N₁₀O₁₅
• 分子量: 1185.38
• InChiKey: NNGKGHSXGUTGJA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.16
• 重原子数：
  85.0
• 可旋转键数：
  34.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  329.65
• 氢给体数：
  8.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  dibenzyl 5,5'-(3,33-bis((tert-butoxycarbonyl)imino)-10,26-dioxo-15,18,21-trioxa-2,4,11,25,32,34-hexaazapentatriacontanedioyl)bis(1H-pyrrole-2-carboxylate) 在 palladium on activated charcoal 氢气 、 三氟乙酸 作用下， 以 四氢呋喃 为溶剂， 反应 6.0h， 以80 mg的产率得到5-[[N'-[6-[3-[2-[2-[3-[6-[[amino-[(5-carboxy-1H-pyrrole-2-carbonyl)amino]methylidene]amino]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic 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 N-甲基吗啉 、 lithium hydroxide 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 sodium hydride 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 79.0h， 生成 dibenzyl 5,5'-(3,33-bis((tert-butoxycarbonyl)imino)-10,26-dioxo-15,18,21-trioxa-2,4,11,25,32,34-hexaazapentatriacontanedioyl)bis(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