tert-butyl 2-[(2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]acetate | 437985-07-4

• 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: tert-butyl 2-[(2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]acetate
• CAS: 437985-07-4
• 化学式: C₃₉H₄₅N₅O₆
• 分子量: 679.816
• InChiKey: OLMMJSSJJFMSMY-BWWQHCFKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  50
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  159
• 氢给体数：
  5
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  tert-butyl 2-[(2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]acetate 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]acetamide
  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：

  (2-(R)-{2-(S)-[2-(S)-amino-3-(1H-indol-3-yl)propionylamino]-3-phenylpropionylamino}-3-phenylpropyl)carbamic acid benzyl ester 在 palladium on activated charcoal 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 氢气 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 tert-butyl 2-[(2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]acetate
  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.