benzyl N-[(4S)-5-[3-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate | 1054656-12-0

• 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: benzyl N-[(4S)-5-[3-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
• CAS: 1054656-12-0
• 化学式: C₆₂H₇₈N₁₂O₁₉S₂
• 分子量: 1359.5
• InChiKey: VZZKRAVLHNUZCF-GTMCEHENSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  95
• 可旋转键数：
  40
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  455
• 氢给体数：
  6
• 氢受体数：
  21

反应信息

• 作为反应物：
  描述：

  benzyl N-[(4S)-5-[3-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate 、 三氟乙酸 以 氯仿 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  An efficient and versatile synthesis of all structural types of acylpolyamine spider toxins

  摘要：

  An efficient and versatile synthesis of acylpolyamine spider toxins of all structural types classified by extensive MS analysis has been achieved. By using 2-nitrobenzenesulfonamide as an effective activating and/or protecting group (the Nosyl strategy), the naturally occurring toxins 1-8 corresponding to Types A-F were concisely synthesized in high overall yield. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2006.06.051
• 作为产物：
  描述：

  丁氧羰基-L-天冬酰胺对硝苯基酯 在 四氢吡咯 、 四(三苯基膦)钯 、 四丁基碘化铵 、 caesium carbonate 、 三乙胺 、 三苯基膦 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.5h， 生成 benzyl N-[(4S)-5-[3-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
  参考文献：
  名称：

  An efficient and versatile synthesis of all structural types of acylpolyamine spider toxins

  摘要：

  An efficient and versatile synthesis of acylpolyamine spider toxins of all structural types classified by extensive MS analysis has been achieved. By using 2-nitrobenzenesulfonamide as an effective activating and/or protecting group (the Nosyl strategy), the naturally occurring toxins 1-8 corresponding to Types A-F were concisely synthesized in high overall yield. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2006.06.051