(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxycarbonylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid | 1242450-21-0

• 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: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxycarbonylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• CAS: 1242450-21-0
• 化学式: C₆₂H₈₉N₁₅O₁₅S
• 分子量: 1316.55
• InChiKey: VKZFHRKZMXHJEN-XWEQFPIYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  93
• 可旋转键数：
  36
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  458
• 氢给体数：
  12
• 氢受体数：
  19

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62%的产率得到(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxycarbonylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
  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.