(8S,11S,14S)-N-[(2S)-4-(dimethylamino)-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide | 1415463-79-4

• 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: (8S,11S,14S)-N-[(2S)-4-(dimethylamino)-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• CAS: 1415463-79-4
• 化学式: C₅₂H₇₈N₈O₁₂
• 分子量: 1007.24
• InChiKey: RNNKIIIBGMOPOJ-JJSYPRRXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  72
• 可旋转键数：
  26
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  284
• 氢给体数：
  8
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  tert-butyl N-[(2S)-4-(dimethylamino)-3,4-dioxobutan-2-yl]carbamate 在 盐酸 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 13.25h， 生成 (8S,11S,14S)-N-[(2R)-4-(dimethylamino)-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide 、 (8S,11S,14S)-N-[(2S)-4-(dimethylamino)-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
  参考文献：
  名称：

  [EN] BROAD SPECTRUM ANTIBIOTICS
  [FR] ANTIBIOTIQUES À LARGE SPECTRE

  摘要：

  公开号：

  WO2012166665A3

文献信息

• BROAD SPECTRUM ANTIBIOTICS
  申请人：Roberts Tucker Curran

  公开号：US20140249073A1

  公开（公告）日：2014-09-04

  Provided herein are antibacterial compounds, wherein the compounds in some embodiments have broad spectrum bioactivity. The compounds provided herein can in other embodiments overcome the resistance conferred by single amino acid mutations at defined positions of bacterial Signal Peptidases (SPases) and in other embodiments provide for a broader spectrum of antibiotic bioactivity compared to the natural product. Pharmaceutical compositions and methods for treatment using the compounds described herein are also provided.
• [EN] BROAD SPECTRUM ANTIBIOTICS<br/>[FR] ANTIBIOTIQUES À LARGE SPECTRE
  申请人：RQX PHARMACEUTICALS INC

  公开号：WO2012166665A3

  公开（公告）日：2013-03-07