N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylimino)-3-hydroxypropyl]-4-[[7-[1,7-bis(3-azidopropylimino)-4-[3-(3-azidopropylimino)-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino-4-[3-[1,7-bis(3-azidopropylimino)-4-[3-(3-azidopropylimino)-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino-3-hydroxypropyl]-4-[[2-[2-[2-[[4-[1,7-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]imino]-4-[3-[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]imino-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]-1-hydroxyethylidene]amino]-1,7-dihydroxyheptylidene]amino]heptanediimidic acid | 1268357-24-9

• 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: N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylimino)-3-hydroxypropyl]-4-[[7-[1,7-bis(3-azidopropylimino)-4-[3-(3-azidopropylimino)-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino-4-[3-[1,7-bis(3-azidopropylimino)-4-[3-(3-azidopropylimino)-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino-3-hydroxypropyl]-4-[[2-[2-[2-[[4-[1,7-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]imino]-4-[3-[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]imino-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]-1-hydroxyethylidene]amino]-1,7-dihydroxyheptylidene]amino]heptanediimidic acid
• CAS: 1268357-24-9
• 化学式: C₁₅₃H₂₆₃N₄₅O₃₈
• 分子量: 3341.05
• InChiKey: UQWATXXUDBWWDO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.1
• 重原子数：
  236
• 可旋转键数：
  145
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  971
• 氢给体数：
  18
• 氢受体数：
  74

反应信息

• 作为反应物：
  描述：

  N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylimino)-3-hydroxypropyl]-4-[[7-[1,7-bis(3-azidopropylimino)-4-[3-(3-azidopropylimino)-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino-4-[3-[1,7-bis(3-azidopropylimino)-4-[3-(3-azidopropylimino)-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino-3-hydroxypropyl]-4-[[2-[2-[2-[[4-[1,7-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]imino]-4-[3-[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]imino-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]-1-hydroxyethylidene]amino]-1,7-dihydroxyheptylidene]amino]heptanediimidic acid 在 甲酸 作用下， 以 水 为溶剂， 反应 16.0h， 以97%的产率得到4-[[4-[[4-[2-[2-[2-[1,7-Bis[[1,7-bis(3-azidopropylimino)-4-[3-(3-azidopropylimino)-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino]-4-[3-[1,7-bis(3-azidopropylimino)-4-[3-(3-azidopropylimino)-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino-2-hydroxyethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-7-[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]imino-4-[3-[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]imino-3-hydroxypropyl]-1,7-dihydroxyheptylidene]amino]-4-(2-carboxyethyl)heptanedioic acid
  参考文献：
  名称：

  Construction of a Well-Defined Multifunctional Dendrimer for Theranostics

  摘要：

  A dendrimer-based building block for theranostics was designed. The multifunctional dendrimer is polyamide-based and contains nine azide termini, nine amine termini, and fifty-four terminal acid groups. Orthogonal functionalization of the multifunctional dendrimer with a near-infrared (NIR) cyanine dye afforded the final dendrimer that shows fluorescence in the NIR region and no toxicity toward T98G human cells. The synthetic strategy described here might be promising for fabricating the next generation of materials for theranostics.

  DOI：

  10.1021/ol103019z
• 作为产物：
  描述：

  4-[[1,7-Bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid 、 4-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]heptanediamide 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 48.0h， 以93%的产率得到N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylimino)-3-hydroxypropyl]-4-[[7-[1,7-bis(3-azidopropylimino)-4-[3-(3-azidopropylimino)-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino-4-[3-[1,7-bis(3-azidopropylimino)-4-[3-(3-azidopropylimino)-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino-3-hydroxypropyl]-4-[[2-[2-[2-[[4-[1,7-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]imino]-4-[3-[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]imino-3-hydroxypropyl]-1,7-dihydroxyheptan-4-yl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]-1-hydroxyethylidene]amino]-1,7-dihydroxyheptylidene]amino]heptanediimidic acid
  参考文献：
  名称：

  Construction of a Well-Defined Multifunctional Dendrimer for Theranostics

  摘要：

  A dendrimer-based building block for theranostics was designed. The multifunctional dendrimer is polyamide-based and contains nine azide termini, nine amine termini, and fifty-four terminal acid groups. Orthogonal functionalization of the multifunctional dendrimer with a near-infrared (NIR) cyanine dye afforded the final dendrimer that shows fluorescence in the NIR region and no toxicity toward T98G human cells. The synthetic strategy described here might be promising for fabricating the next generation of materials for theranostics.

  DOI：

  10.1021/ol103019z