(4R,5S,6S)-4-nitrobenzyl 3-((3S,5S)-5-(3-(2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)ethylcarbamoyl)phenylcarbamoyl)-1-((4-nitrobenzyloxy)carbonyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate | 1228544-19-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 内酰胺类
• 英文名称: (4R,5S,6S)-4-nitrobenzyl 3-((3S,5S)-5-(3-(2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)ethylcarbamoyl)phenylcarbamoyl)-1-((4-nitrobenzyloxy)carbonyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• 英文别名: (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylcarbamoyl]phenyl]carbamoyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• CAS: 1228544-19-1
• 化学式: C₆₉H₇₇N₇O₁₉S
• 分子量: 1340.47
• InChiKey: XEDZCKPFXBCOIR-XDDCKOSPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.6
• 重原子数：
  96
• 可旋转键数：
  29
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  363
• 氢给体数：
  3
• 氢受体数：
  20

反应信息

• 作为反应物：
  描述：

  (4R,5S,6S)-4-nitrobenzyl 3-((3S,5S)-5-(3-(2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)ethylcarbamoyl)phenylcarbamoyl)-1-((4-nitrobenzyloxy)carbonyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate 在 palladium 10% on activated carbon 氢气 作用下， 以 四氢呋喃 、 异丙醇 为溶剂， 反应 18.0h， 生成 (4R,5S,6S)-3-((3S,5S)-5-(3-(2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)ethylcarbamoyl)phenylcarbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  参考文献：
  名称：

  [EN] ANTIMICROBIALS
  [FR] AGENTS ANTIMICROBIENS

  摘要：

  公开号：

  WO2010065110A3
• 作为产物：
  描述：

  (S)-((R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-(3-((2S,4S)-4-mercapto-1-((4-nitrobenzyloxy)carbonyl)pyrrolidine-2-carboxamido)benzamido)ethoxy)phenyl)propyl) 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate 、 CP-1.04 在 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 生成 (4R,5S,6S)-4-nitrobenzyl 3-((3S,5S)-5-(3-(2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)ethylcarbamoyl)phenylcarbamoyl)-1-((4-nitrobenzyloxy)carbonyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  参考文献：
  名称：

  [EN] ANTIMICROBIALS
  [FR] AGENTS ANTIMICROBIENS

  摘要：

  公开号：

  WO2010065110A3

文献信息

• ANTIMICROBIALS
  申请人：Mutz Mitchell W.

  公开号：US20120022040A1

  公开（公告）日：2012-01-26

  Compounds useful as antimicrobials are provided, as are methods of use and preparation of such compounds and compositions containing such compounds. In one embodiment, the compounds are derivatives having a carbapenem core, and are useful for treating a microorganism infection.
• [EN] ANTIMICROBIALS<br/>[FR] AGENTS ANTIMICROBIENS
  申请人：AMPLYX PHARMACEUTICALS INC

  公开号：WO2010065110A3

  公开（公告）日：2010-09-16