N-[(2S)-1-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[(2-fluorophenyl)carbamothioylamino]acetyl]amino]acetamide | 1359740-21-8

• 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: N-[(2S)-1-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[(2-fluorophenyl)carbamothioylamino]acetyl]amino]acetamide
• CAS: 1359740-21-8
• 化学式: C₃₇H₃₉F₂N₇O₅S
• 分子量: 731.823
• InChiKey: AKQPAXTTZHUFQN-KYJUHHDHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  52
• 可旋转键数：
  11
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  181
• 氢给体数：
  4
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  tert-butyl N-[2-[[2-[[(2S)-1-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate 在 N-甲基吗啉 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 9.0h， 生成 N-[(2S)-1-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[(2-fluorophenyl)carbamothioylamino]acetyl]amino]acetamide
  参考文献：
  名称：

  Synthesis of uriedo and thiouriedo derivatives of peptide conjugated heterocycles – A new class of promising antimicrobials

  摘要：

  Forty five new derivatives of ureas and thioureas were synthesized by the reaction of peptide conjugated heterocycles with isocyanates and isothiocyanates respectively. All the compounds have been characterized by IR, H-1 NMR, mass and elemental analysis. The compounds were evaluated for their ability to inhibit the growth of a panel of microorganisms and all the synthesized compounds displayed an excellent antimicrobial activity. From structure-activity relationship studies, it was apparent that thioureas infact is slightly more active than ureas. Also, substituents on the phenyl ring of the title compounds play a key role in the activity. Further, compound 40 is nearly twenty times more potent than the standard used. These results present a platform for the further studies in this line. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.12.012