4-acetamido-N-[1-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propyl]-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide | 913960-99-3

• 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: 4-acetamido-N-[1-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propyl]-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
• CAS: 913960-99-3
• 化学式: C₃₀H₄₄N₁₀O₅S
• 分子量: 656.809
• InChiKey: VRFZKXSIBANHFO-QHCPKHFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.3
• 重原子数：
  46
• 可旋转键数：
  16
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  191
• 氢给体数：
  7
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  {4-[(4-Acetylamino-1-methyl-1H-pyrrole-2-carbonyl)-amino]-2-[5-(3-dimethylamino-propylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl]-pyrrol-1-yl}-thioacetic acid S-phenyl ester 、 4-acetamido-N-[1-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propyl]-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide 在 5'-d(CGCATTTTACGCTTTTTGCGTAAAATGCG)-3' phosphate buffer 、 3,3,3-膦三基三丙酸 、 sodium chloride 作用下， 以 水 为溶剂， 生成 S-[(2R)-3-[3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]propylamino]-2-amino-3-oxopropyl] 2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]ethanethioate 、 4-acetamido-N-[1-[3-[[(2R)-2-[[2-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-1-yl]acetyl]amino]-3-sulfanylpropanoyl]amino]propyl]-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
  参考文献：
  名称：

  Modulating the Rate of a Native Ligation Coupling between Tripyrrole Derivatives by Using Specific dsDNA Sequences

  摘要：

  The intrinsic recognition code associated with dsDNA allows either accelerating or retarding of a native chemical ligation reaction between tripyrrole ligands. The rate changes most probably stem from the sequence-dependent characteristics of the dsDNA-ligand complexes.

  DOI：

  10.1021/ol061551i
• 作为产物：
  描述：

  N-[3-(dimethylamino)propyl]-1-methyl-4-[[4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide 在 palladium on activated charcoal 氢气 、 potassium carbonate 、 1-羟基苯并三唑 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 三乙胺 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 24.0h， 生成 4-acetamido-N-[1-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propyl]-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
  参考文献：
  名称：

  Modulating the Rate of a Native Ligation Coupling between Tripyrrole Derivatives by Using Specific dsDNA Sequences

  摘要：

  The intrinsic recognition code associated with dsDNA allows either accelerating or retarding of a native chemical ligation reaction between tripyrrole ligands. The rate changes most probably stem from the sequence-dependent characteristics of the dsDNA-ligand complexes.

  DOI：

  10.1021/ol061551i

文献信息

• Modulating the Rate of a Native Ligation Coupling between Tripyrrole Derivatives by Using Specific dsDNA Sequences
  作者：Verónica I. Dodero、Manuel Mosquera、Juan B. Blanco、Luis Castedo、José L. Mascareñas

  DOI：10.1021/ol061551i

  日期：2006.9.1

  The intrinsic recognition code associated with dsDNA allows either accelerating or retarding of a native chemical ligation reaction between tripyrrole ligands. The rate changes most probably stem from the sequence-dependent characteristics of the dsDNA-ligand complexes.