{2-[((1S,2S)-2-{2-[(S)-2-[(6-{[tert-Butoxycarbonyl-(2-tert-butoxycarbonylamino-ethyl)-amino]-methyl}-pyridine-2-carbonyl)-amino]-3-(1H-imidazol-4-yl)-propionylamino]-ethylcarbamoyl}-cyclopropanecarbonyl)-amino]-ethyl}-carbamic acid benzyl ester | 161513-41-3

• 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: {2-[((1S,2S)-2-{2-[(S)-2-[(6-{[tert-Butoxycarbonyl-(2-tert-butoxycarbonylamino-ethyl)-amino]-methyl}-pyridine-2-carbonyl)-amino]-3-(1H-imidazol-4-yl)-propionylamino]-ethylcarbamoyl}-cyclopropanecarbonyl)-amino]-ethyl}-carbamic acid benzyl ester
• CAS: 161513-41-3
• 化学式: C₄₂H₅₈N₁₀O₁₀
• 分子量: 862.984
• InChiKey: FZSLVCHZRBLKHQ-PHDGFQFKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.32
• 重原子数：
  62.0
• 可旋转键数：
  20.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  264.17
• 氢给体数：
  7.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  {2-[((1S,2S)-2-{2-[(S)-2-[(6-{[tert-Butoxycarbonyl-(2-tert-butoxycarbonylamino-ethyl)-amino]-methyl}-pyridine-2-carbonyl)-amino]-3-(1H-imidazol-4-yl)-propionylamino]-ethylcarbamoyl}-cyclopropanecarbonyl)-amino]-ethyl}-carbamic acid benzyl ester 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 生成 [2-({6-[(S)-1-(2-{[(1S,2S)-2-(2-Amino-ethylcarbamoyl)-cyclopropanecarbonyl]-amino}-ethylcarbamoyl)-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-pyridin-2-ylmethyl}-tert-butoxycarbonyl-amino)-ethyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Design and synthesis of DNA cleaving bleomycin models: 1,2-trans-disubstituted cyclopropane units as novel linkers

  摘要：

  The design and synthesis of 1a - e functional models for bleomycin are described in which AMPHIS, a metal-complexing model of bleomycin, and a distamycin moiety are connected with a series of linkers. Studies on the rates of DNA breakage and a mobility assay of DNA cleavage ability show that trans-1,2-disubstituted cyclopropane units are the best linkers amongst those examined.

  DOI：

  10.1016/s0040-4039(00)73490-3
• 作为产物：
  描述：

  trans-(1S,2S)-O,O'-bis(N-succinimidyl)-1,2-cyclopropanediester 以 四氢呋喃 、 氯仿 为溶剂， 生成 {2-[((1S,2S)-2-{2-[(S)-2-[(6-{[tert-Butoxycarbonyl-(2-tert-butoxycarbonylamino-ethyl)-amino]-methyl}-pyridine-2-carbonyl)-amino]-3-(1H-imidazol-4-yl)-propionylamino]-ethylcarbamoyl}-cyclopropanecarbonyl)-amino]-ethyl}-carbamic acid benzyl ester
  参考文献：
  名称：

  Design and synthesis of DNA cleaving bleomycin models: 1,2-trans-disubstituted cyclopropane units as novel linkers

  摘要：

  The design and synthesis of 1a - e functional models for bleomycin are described in which AMPHIS, a metal-complexing model of bleomycin, and a distamycin moiety are connected with a series of linkers. Studies on the rates of DNA breakage and a mobility assay of DNA cleavage ability show that trans-1,2-disubstituted cyclopropane units are the best linkers amongst those examined.

  DOI：

  10.1016/s0040-4039(00)73490-3