benzyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]hexanoate | 254984-21-9

• 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 (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]hexanoate
• CAS: 254984-21-9
• 化学式: C₅₁H₇₀N₁₂O₁₅
• 分子量: 1091.19
• InChiKey: HAOABFDLSNKRGM-FSEITFBQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  78
• 可旋转键数：
  32
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  358
• 氢给体数：
  9
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  benzyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]hexanoate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 benzyl (2S)-6-[[(2S)-6-[[(2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoyl]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoyl]amino]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate
  参考文献：
  名称：

  Studies on the synthesis and properties of new PNA analogs consisting of L- and D-lysine backbones

  摘要：

  Homopentamers of PNA consisting of L- and D-lysine were synthesized. It was found that the intramolecular hydrogen bonding has no significant influence on intermolecular interaction. These pentamers show a tendency to form complex with polyA in tris(pH 8.0) solution. The L-conformer has more potential than D-isomer.

  DOI：

  10.1016/s0960-894x(99)00514-4
• 作为产物：
  描述：

  (S)-6-Amino-2-[2-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetylamino]-hexanoic acid benzyl ester 在 1-羟基苯并三唑 、 N,N-二异丙基乙胺 、 N,N'-二环己基碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 benzyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[[(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]hexanoate
  参考文献：
  名称：

  Studies on the synthesis and properties of new PNA analogs consisting of L- and D-lysine backbones

  摘要：

  Homopentamers of PNA consisting of L- and D-lysine were synthesized. It was found that the intramolecular hydrogen bonding has no significant influence on intermolecular interaction. These pentamers show a tendency to form complex with polyA in tris(pH 8.0) solution. The L-conformer has more potential than D-isomer.

  DOI：

  10.1016/s0960-894x(99)00514-4