dimethyl (2S,5S,27S,30S)-5,27-dibenzyl-16-(2-chloroacetyl)-2,30-diisopropyl-4,7,11,21,25,28-hexaoxo-9,23-dithia-3,6,12,16,20,26,29-heptaazahentriacontanedioate | 606966-96-5

• 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: dimethyl (2S,5S,27S,30S)-5,27-dibenzyl-16-(2-chloroacetyl)-2,30-diisopropyl-4,7,11,21,25,28-hexaoxo-9,23-dithia-3,6,12,16,20,26,29-heptaazahentriacontanedioate
• CAS: 606966-96-5
• 化学式: C₄₆H₆₆ClN₇O₁₁S₂
• 分子量: 992.655
• InChiKey: QUOKZBYFHQVLFE-RCAQRAEBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.62
• 重原子数：
  67.0
• 可旋转键数：
  31.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  247.51
• 氢给体数：
  6.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  dimethyl (2S,5S,27S,30S)-5,27-dibenzyl-16-(2-chloroacetyl)-2,30-diisopropyl-4,7,11,21,25,28-hexaoxo-9,23-dithia-3,6,12,16,20,26,29-heptaazahentriacontanedioate 在 硫脲 、 sodium sulfite 作用下， 以 丙酮 、 水 为溶剂， 以58%的产率得到dimethyl (2S,5S,27S,30S)-5,27-dibenzyl-2,30-diisopropyl-16-(2-mercaptoacetyl)-4,7,11,21,25,28-hexaoxo-9,23-dithia-3,6,12,16,20,26,29-heptaazahentriacontanedioate
  参考文献：
  名称：

  Synthesis of peptide dendrimers based on a β-cyclodextrin core with guest binding ability

  摘要：

  The synthesis of three first-order dendrimers based on a beta-cyclodextrin core containing fourteen Val, Phe and Val-Phe residues is described. The guest binding ability of the tetradecavalent peptidyl beta-cyclodextrin derivative has been tested by calorimetric titration and the thermodynamic parameters for the complex formation with adamantanecarboxylic acid were obtained. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)01432-1
• 作为产物：
  描述：

  N-Z-L-phenylalanyl-L-valine methylester 在 caesium carbonate 、 硫脲 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 生成 dimethyl (2S,5S,27S,30S)-5,27-dibenzyl-16-(2-chloroacetyl)-2,30-diisopropyl-4,7,11,21,25,28-hexaoxo-9,23-dithia-3,6,12,16,20,26,29-heptaazahentriacontanedioate
  参考文献：
  名称：

  Synthesis of peptide dendrimers based on a β-cyclodextrin core with guest binding ability

  摘要：

  The synthesis of three first-order dendrimers based on a beta-cyclodextrin core containing fourteen Val, Phe and Val-Phe residues is described. The guest binding ability of the tetradecavalent peptidyl beta-cyclodextrin derivative has been tested by calorimetric titration and the thermodynamic parameters for the complex formation with adamantanecarboxylic acid were obtained. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)01432-1