methyl (2R)-3-[[(2R)-3-methoxy-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-2-carbonyl]amino]-3-oxopropyl]disulfanyl]-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-2-carbonyl]amino]propanoate | 950747-63-4

• 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: methyl (2R)-3-[[(2R)-3-methoxy-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-2-carbonyl]amino]-3-oxopropyl]disulfanyl]-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-2-carbonyl]amino]propanoate
• CAS: 950747-63-4
• 化学式: C₃₀H₄₄N₆O₁₀S₂
• 分子量: 712.846
• InChiKey: BBILQSXMSUBBDS-VXKWHMMOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  48
• 可旋转键数：
  21
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  270
• 氢给体数：
  6
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  methyl (2R)-3-[[(2R)-3-methoxy-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-2-carbonyl]amino]-3-oxopropyl]disulfanyl]-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-2-carbonyl]amino]propanoate 、 2,6-氯甲酰吡啶 在 盐酸 、 三乙胺 作用下， 以 乙酸乙酯 、 二氯甲烷 为溶剂， 反应 12.0h， 以18%的产率得到dimethyl (11R,16R)-2,9,18,25-tetraoxo-13,14-dithia-3,10,17,24,30,31,32-heptazatetracyclo[24.3.1.15,8.119,22]dotriaconta-1(30),5,7,19,21,26,28-heptaene-11,16-dicarboxylate
  参考文献：
  名称：

  Effective receptors for fluoride and acetate ions: synthesis and binding study of pyrrole- and cystine-based cyclopeptido-mimetics

  摘要：

  Two conformationally constrained pseudo-cyclopeptides (1, 2) consisting of pyrrole-, pyridine-, and cystine-moieties were designed and synthesized as neutral receptors for anionic guests. The anion recognition abilities of these two receptors were examined photometrically in acetonitrile solution. The UV-vis study revealed that the [1+1] receptor (1) formed 1:1 complexes with anions, whereas the [2+2] receptor (2) led to 1:2 mode binding with anions. Both receptors displayed good affinity and selectivity for fluoride and acetate ions. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2007.06.066
• 作为产物：
  描述：

  methyl 5-(((tert-butoxycarbonyl)amino)methyl)-1H-pyrrole-2-carboxylate 在 4-二甲氨基吡啶 、 lithium hydroxide 、 三乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 12.0h， 生成 methyl (2R)-3-[[(2R)-3-methoxy-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-2-carbonyl]amino]-3-oxopropyl]disulfanyl]-2-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-2-carbonyl]amino]propanoate
  参考文献：
  名称：

  Effective receptors for fluoride and acetate ions: synthesis and binding study of pyrrole- and cystine-based cyclopeptido-mimetics

  摘要：

  Two conformationally constrained pseudo-cyclopeptides (1, 2) consisting of pyrrole-, pyridine-, and cystine-moieties were designed and synthesized as neutral receptors for anionic guests. The anion recognition abilities of these two receptors were examined photometrically in acetonitrile solution. The UV-vis study revealed that the [1+1] receptor (1) formed 1:1 complexes with anions, whereas the [2+2] receptor (2) led to 1:2 mode binding with anions. Both receptors displayed good affinity and selectivity for fluoride and acetate ions. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2007.06.066