(2S,5S,8R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

• 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: (2S,5S,8R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
• 化学式: C₄₄H₅₃N₇O₅
• 分子量: 759.949
• InChiKey: GLPPYWFTYFOLGJ-MTUBOEMCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  56
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  156
• 氢给体数：
  5
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  [(S)-1-[(S)-1-((R)-1-Aminomethyl-2-phenyl-ethylcarbamoyl)-2-phenyl-ethylcarbamoyl]-2-(1H-indol-3-yl)-ethyl]-carbamic acid tert-butyl ester 在 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 potassium carbonate 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 异丙醇 为溶剂， 生成 (2S,5S,8R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
  参考文献：
  名称：

  Insertion of 2-Carboxysuccinate and Tricarballylic Acid Fragments into Cyclic-Pseudopeptides: New Antagonists for the Human Tachykinin NK-2 Receptor

  摘要：

  A series, of cyclic pseudopeptides were synthesized containing the sequence -Trp-PhC-(D)-PhePsiCH(2)NH-, the terminal ends of which were bound to 2-carboxy succinate or enantiomerically enriched tricarballylic acid to give the final cyclic structures. These two molecules and their subsequent derivatives were screened for h-NK2 receptor binding and functional antagonist activity on the rabbit urinary bladder. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(01)00841-1

文献信息

• Insertion of 2-Carboxysuccinate and Tricarballylic Acid Fragments into Cyclic-Pseudopeptides: New Antagonists for the Human Tachykinin NK-2 Receptor
  作者：Nicholas J.S Harmat、Danilo Giannotti、Rossano Nannicini、Enzo Perrotta、Marco Criscuoli、Riccardo Patacchini、Anna-Rita Renzetti、Sandro Giuliani、Maria Altamura、Carlo A Maggi

  DOI：10.1016/s0960-894x(01)00841-1

  日期：2002.2

  A series, of cyclic pseudopeptides were synthesized containing the sequence -Trp-PhC-(D)-PhePsiCH(2)NH-, the terminal ends of which were bound to 2-carboxy succinate or enantiomerically enriched tricarballylic acid to give the final cyclic structures. These two molecules and their subsequent derivatives were screened for h-NK2 receptor binding and functional antagonist activity on the rabbit urinary bladder. (C) 2002 Published by Elsevier Science Ltd.