[(S)-1-[(S)-1-((R)-1-Aminomethyl-2-phenyl-ethylcarbamoyl)-2-phenyl-ethylcarbamoyl]-2-(1H-indol-3-yl)-ethyl]-carbamic acid tert-butyl ester | 211689-76-8

• 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: [(S)-1-[(S)-1-((R)-1-Aminomethyl-2-phenyl-ethylcarbamoyl)-2-phenyl-ethylcarbamoyl]-2-(1H-indol-3-yl)-ethyl]-carbamic acid tert-butyl ester
• 英文别名: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• CAS: 211689-76-8
• 化学式: C₃₄H₄₁N₅O₄
• 分子量: 583.731
• InChiKey: PCXMXSIUEOJXRY-POLDFPFKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  43
• 可旋转键数：
  14
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  138
• 氢给体数：
  5
• 氢受体数：
  5

反应信息

• 作为反应物：
  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-12-{4-[2-(2-hydroxy-ethoxy)-ethyl]-piperazine-1-carbonyl}-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetraaza-cyclotetradecane-3,6,11,14-tetraone
  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
• 作为产物：
  描述：

  ((R)-2-{(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-3-phenyl-propionylamino}-3-phenyl-propyl)-carbamic acid 9H-fluoren-9-ylmethyl ester 在 二乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 [(S)-1-[(S)-1-((R)-1-Aminomethyl-2-phenyl-ethylcarbamoyl)-2-phenyl-ethylcarbamoyl]-2-(1H-indol-3-yl)-ethyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Discovery of Potent Cyclic Pseudopeptide Human Tachykinin NK-2 Receptor Antagonists

  摘要：

  DOI：

  10.1021/jm0010217

文献信息

• Discovery of Potent Cyclic Pseudopeptide Human Tachykinin NK-2 Receptor Antagonists
  作者：Danilo Giannotti、Enzo Perrotta、Cristina Di Bugno、Rossano Nannicini、Nicholas J. S. Harmat、Alessandro Giolitti、Riccardo Patacchini、Anna Rita Renzetti、Luigi Rotondaro、Sandro Giuliani、Maria Altamura、Carlo A. Maggi

  DOI：10.1021/jm0010217

  日期：2000.11.1
• 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.