[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl] (2R,3R)-2-methyl-3-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]hexanoate | 1418192-71-8

• 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: [(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl] (2R,3R)-2-methyl-3-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]hexanoate
• CAS: 1418192-71-8
• 化学式: C₄₂H₆₅N₅O₁₀S
• 分子量: 832.072
• InChiKey: CVVQUVUKRCCQQN-HIOGSRPQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  58
• 可旋转键数：
  23
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  211
• 氢给体数：
  2
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  [(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl] (2R,3R)-2-methyl-3-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]hexanoate 在 三氟乙酸 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 以55%的产率得到O-methylulongamide B
  参考文献：
  名称：

  Synthesis of O-Me Ulongamide B and O-Me Ulongamide C, Natural Modified Cyclodepsipeptides

  摘要：

  Synthesis of O-Me ulongamide B and O-Me ulongamide C, modified natural cyclodepsipeptides, was achieved by a convergent route. The respective dipeptides and tridepsipeptides were coupled, obtaining linear depsipentapeptides, which were then deprotected and cyclized. These compounds were tested against three different types of human carcinoma cells and showed only moderate activity.

  DOI：

  10.1080/00397911.2011.618284
• 作为产物：
  描述：

  N-苄氧羰基-L-酪氨酸 在 palladium 10% on activated carbon 、 氢气 、 四丁基硫酸氢铵 、 双(2-氧代-3-恶唑烷基)次磷酰氯 、 三乙胺 、 potassium hydroxide 、 sodium hydroxide 作用下， 以 甲醇 、 二氯甲烷 、 水 为溶剂， 反应 3.83h， 生成 [(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl] (2R,3R)-2-methyl-3-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]hexanoate
  参考文献：
  名称：

  Synthesis of O-Me Ulongamide B and O-Me Ulongamide C, Natural Modified Cyclodepsipeptides

  摘要：

  Synthesis of O-Me ulongamide B and O-Me ulongamide C, modified natural cyclodepsipeptides, was achieved by a convergent route. The respective dipeptides and tridepsipeptides were coupled, obtaining linear depsipentapeptides, which were then deprotected and cyclized. These compounds were tested against three different types of human carcinoma cells and showed only moderate activity.

  DOI：

  10.1080/00397911.2011.618284