[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl N-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]carbamate | 1242450-22-1

• 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: [1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl N-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]carbamate
• CAS: 1242450-22-1
• 化学式: C₄₅H₆₄N₁₄O₁₂S
• 分子量: 1025.16
• InChiKey: CVQQDKMBZKQSGN-OBKSGBATSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.2
• 重原子数：
  72
• 可旋转键数：
  28
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  438
• 氢给体数：
  11
• 氢受体数：
  15

反应信息

• 作为产物：
  描述：

  1-(4-methylsulfonylphenyl)-5-phenyl-1H-pyrazole-3-methyl azidoformate 、 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以50%的产率得到[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl N-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]carbamate
  参考文献：
  名称：

  Assembly/Disassembly of Drug Conjugates Using Imide Ligation

  摘要：

  A strategy is described that allows the easy assembly and controlled disassembly of drug conjugates. Imide ligation, that is, the reaction of a peptide thioacid with an azidoformate, is used for conjugate assembly. The imide bond participates also with an endopeptidase-triggered cyclization-based disassembly mechanism.

  DOI：

  10.1021/ol101049g

文献信息

• Assembly/Disassembly of Drug Conjugates Using Imide Ligation
  作者：Reda Mhidia、Nicolas Bézière、Annick Blanpain、Nicole Pommery、Oleg Melnyk

  DOI：10.1021/ol101049g

  日期：2010.9.17

  A strategy is described that allows the easy assembly and controlled disassembly of drug conjugates. Imide ligation, that is, the reaction of a peptide thioacid with an azidoformate, is used for conjugate assembly. The imide bond participates also with an endopeptidase-triggered cyclization-based disassembly mechanism.