tert-butyl ((2S)-1-oxo-1-(((2S)-1-oxo-3-phenyl-1-((4-(2-(3-((tetrahydro-2H-pyran-2-yl)oxy)prop-1-yn-1-yl)phenyl)but-3-yn-1-yl)amino)propan-2-yl)amino)propan-2-yl)carbamate | 1172612-11-1

• 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 ((2S)-1-oxo-1-(((2S)-1-oxo-3-phenyl-1-((4-(2-(3-((tetrahydro-2H-pyran-2-yl)oxy)prop-1-yn-1-yl)phenyl)but-3-yn-1-yl)amino)propan-2-yl)amino)propan-2-yl)carbamate
• CAS: 1172612-11-1
• 化学式: C₃₅H₄₃N₃O₆
• 分子量: 601.743
• InChiKey: QWPIEXJSTNPVGS-RQRAHBJMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.08
• 重原子数：
  44.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  114.99
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl ((2S)-1-oxo-1-(((2S)-1-oxo-3-phenyl-1-((4-(2-(3-((tetrahydro-2H-pyran-2-yl)oxy)prop-1-yn-1-yl)phenyl)but-3-yn-1-yl)amino)propan-2-yl)amino)propan-2-yl)carbamate 在 乙醇 、 4-甲基苯磺酸吡啶 作用下， 反应 24.0h， 以90%的产率得到
  参考文献：
  名称：

  Design and synthesis of enediyne–peptide conjugates and their inhibiting activity against chymotrypsin

  摘要：

  Novel enediyne-amino acid conjugates 1-4 have been synthesized. All of these effectively target the enzyme chymotrypsin inhibiting its proteolytic activity. The conjugate with a directly linked phenyl alanine is the most effective inhibitor with a K-i of 3 mu M. The mode of inhibition is mostly competitive or of a mixed type depending on the nature of the inhibitor. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.04.019
• 作为产物：
  描述：

  (S)-2-((S)-2-((tert-butoxycarbonyl)amino)propanamido)-3-phenylpropanoic acid 、 4-{2-[3-(Tetrahydro-pyran-2-yloxy)-prop-1-ynyl]-phenyl}-but-3-ynylamine 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 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 7.0h， 以53%的产率得到tert-butyl ((2S)-1-oxo-1-(((2S)-1-oxo-3-phenyl-1-((4-(2-(3-((tetrahydro-2H-pyran-2-yl)oxy)prop-1-yn-1-yl)phenyl)but-3-yn-1-yl)amino)propan-2-yl)amino)propan-2-yl)carbamate
  参考文献：
  名称：

  Design and synthesis of enediyne–peptide conjugates and their inhibiting activity against chymotrypsin

  摘要：

  Novel enediyne-amino acid conjugates 1-4 have been synthesized. All of these effectively target the enzyme chymotrypsin inhibiting its proteolytic activity. The conjugate with a directly linked phenyl alanine is the most effective inhibitor with a K-i of 3 mu M. The mode of inhibition is mostly competitive or of a mixed type depending on the nature of the inhibitor. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.04.019