N-[2-chloro-4-(1,5,5-trimethylhydantyl)butanoyl]-L-leucyl-L-tert-leucine N-methylamide | 860803-16-3

• 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-[2-chloro-4-(1,5,5-trimethylhydantyl)butanoyl]-L-leucyl-L-tert-leucine N-methylamide
• CAS: 860803-16-3
• 化学式: C₂₃H₄₀ClN₅O₅
• 分子量: 502.054
• InChiKey: KBURVLKQINRDEL-OWCLPIDISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.46
• 重原子数：
  34.0
• 可旋转键数：
  10.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  127.92
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  N-[2-chloro-4-(1,5,5-trimethylhydantyl)butanoyl]-L-leucyl-L-tert-leucine N-methylamide 在 Amberlite hydrogen sulfide resin 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 10.0h， 以0.055 g的产率得到(2S)-3,3-二甲基-2-甲基氨基-N-[(2S)-4-甲基-2-[[(2S)-2-硫基-4-(3,4,4-三甲基-2,5-二氧代-咪唑烷-1-基)丁酰基]氨基]戊酰]丁酰胺
  参考文献：
  名称：

  Performing the Synthesis of a Complex Molecule on Sequentially Linked Columns:  Toward the Development of a “Synthesis Machine”

  摘要：

  We describe the diastereoselective synthesis of a pharmaceutically active drug candidate via a column-based system. This methodology is complementary to classical solid-phase synthesis; individual columns are packed with resin-bound reagents and then linked in sequence and/or in parallel. In contrast to the traditional solid-phase approach, substrates are introduced in the mobile phase where they build up chemical complexity by percolating through the linked columns, ultimately eluting as the desired product.

  DOI：

  10.1021/ol050980y
• 作为产物：
  描述：

  (9H-fluoren-9-yl)methyl ((S)-1-(((S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate 在 tris(2-amimoethyl)amine polystyrene 、 Celite 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 5.0h， 生成 N-[2-chloro-4-(1,5,5-trimethylhydantyl)butanoyl]-L-leucyl-L-tert-leucine N-methylamide
  参考文献：
  名称：

  Performing the Synthesis of a Complex Molecule on Sequentially Linked Columns:  Toward the Development of a “Synthesis Machine”

  摘要：

  We describe the diastereoselective synthesis of a pharmaceutically active drug candidate via a column-based system. This methodology is complementary to classical solid-phase synthesis; individual columns are packed with resin-bound reagents and then linked in sequence and/or in parallel. In contrast to the traditional solid-phase approach, substrates are introduced in the mobile phase where they build up chemical complexity by percolating through the linked columns, ultimately eluting as the desired product.

  DOI：

  10.1021/ol050980y