tri-tert-butyl 2,2',2''-(10-(2-amino-3-(((S)-1-(tert-butoxy)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl)amino)-3-oxopropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate | 1423015-84-2

• 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: tri-tert-butyl 2,2',2''-(10-(2-amino-3-(((S)-1-(tert-butoxy)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl)amino)-3-oxopropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate
• CAS: 1423015-84-2
• 化学式: C₄₂H₇₀I₂N₆O₁₀
• 分子量: 1072.86
• InChiKey: NMSNRXXNFLDQND-JYUUXGOASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.54
• 重原子数：
  60.0
• 可旋转键数：
  13.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  193.51
• 氢给体数：
  3.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  tri-tert-butyl 2,2',2''-(10-(2-amino-3-(((S)-1-(tert-butoxy)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl)amino)-3-oxopropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate 在 N-甲基吗啉 、 N-羟基-7-氮杂苯并三氮唑 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 28.08h， 生成 (2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-[[2-[[(2S)-2-phenylpropanoyl]amino]-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]propanoic acid
  参考文献：
  名称：

  Structure–Relaxivity Relationships of Serum Albumin Targeted MRI Probes Based on a Single Amino Acid Gd Complex

  摘要：

  The Gd(III) complex of DO3A-N-alpha-aminopropionate, Gd(DOTAla), was used to generate a small library of putative MRI probes targeted to human serum albumin (HSA). Ten compounds were synthesized via multistep organic synthesis, and the corresponding Gd complexes were investigated for their affinity to HSA, lipophilicity, and relaxivity in the absence and presence of HSA. Negative charge and moderate lipophilicity correlate with increased HSA affinity and relaxivity

  DOI：

  10.1021/jm4000177
• 作为产物：
  描述：

  tri-­tert-­butyl 2,2',2''-(10-­(2-­((((9H-­fluoren-­9-­yl)methoxy)carbonyl)amino)-­3-(((S)-­1-­(tert-butoxy)-­3-­(4-­hydroxy-­3,5-­diiodophenyl)-1-­oxopropan-­2-­yl)amino)-­3-­oxopropyl)-­1,4,7,10-­tetraazacyclododecane-­1,4,7-­triyl)triacetate 在 solid-­support-­piperazine 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 14.0h， 生成 tri-tert-butyl 2,2',2''-(10-(2-amino-3-(((S)-1-(tert-butoxy)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl)amino)-3-oxopropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate
  参考文献：
  名称：

  Structure–Relaxivity Relationships of Serum Albumin Targeted MRI Probes Based on a Single Amino Acid Gd Complex

  摘要：

  The Gd(III) complex of DO3A-N-alpha-aminopropionate, Gd(DOTAla), was used to generate a small library of putative MRI probes targeted to human serum albumin (HSA). Ten compounds were synthesized via multistep organic synthesis, and the corresponding Gd complexes were investigated for their affinity to HSA, lipophilicity, and relaxivity in the absence and presence of HSA. Negative charge and moderate lipophilicity correlate with increased HSA affinity and relaxivity

  DOI：

  10.1021/jm4000177