ethyl 2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carbonyl]amino]-4-oxobutyl]-1,3-thiazole-4-carboxylate | 474686-25-4

• 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: ethyl 2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carbonyl]amino]-4-oxobutyl]-1,3-thiazole-4-carboxylate
• CAS: 474686-25-4
• 化学式: C₃₆H₄₉N₅O₁₀S
• 分子量: 743.879
• InChiKey: NFDQGTVBDUCMCR-DQEYMECFSA-N

物化性质

• 沸点：
  862.8±65.0 °C(predicted)
• 密度：
  1.224±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  52
• 可旋转键数：
  23
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  226
• 氢给体数：
  3
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  Nε-Boc-Nα-Cbz-L-赖氨酸 在 lithium hydroxide 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 、 [双(2-甲氧基乙基)胺]三氟化硫 作用下， 以 乙醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 ethyl 2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)pentyl]-1,3-oxazole-4-carbonyl]amino]-4-oxobutyl]-1,3-thiazole-4-carboxylate
  参考文献：
  名称：

  Regioselective Synthesis of Antiparallel Loops on a Macrocyclic Scaffold Constrained by Oxazoles and Thiazoles

  摘要：

  [GRAPHICS]The regioselective syntheses and structures are reported for two tris-macrocylic compounds, each possessing two antiparallel loops on a macrocyclic scaffold constrained by two oxazoles and two thiazoles. NMR solution structures show the loops projecting from the same face of the macrocycle. Such molecules are shown to be prototypes for mimicking multiple loops of proteins.

  DOI：

  10.1021/ol026463m

文献信息

• Regioselective Synthesis of Antiparallel Loops on a Macrocyclic Scaffold Constrained by Oxazoles and Thiazoles
  作者：Yogendra Singh、Martin J. Stoermer、Andrew J. Lucke、Matthew P. Glenn、David P. Fairlie

  DOI：10.1021/ol026463m

  日期：2002.10.1

  [GRAPHICS]The regioselective syntheses and structures are reported for two tris-macrocylic compounds, each possessing two antiparallel loops on a macrocyclic scaffold constrained by two oxazoles and two thiazoles. NMR solution structures show the loops projecting from the same face of the macrocycle. Such molecules are shown to be prototypes for mimicking multiple loops of proteins.