methyl (2S)-2-[[4-bromo-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate | 206647-44-1

• 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: methyl (2S)-2-[[4-bromo-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• CAS: 206647-44-1
• 化学式: C₃₂H₄₃BrN₄O₈
• 分子量: 691.619
• InChiKey: XOPZSNZZKDLEMD-DHLKQENFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.49
• 重原子数：
  45.0
• 可旋转键数：
  13.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  162.02
• 氢给体数：
  3.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  methyl (2S)-2-[[4-bromo-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate 在 bis-triphenylphosphine-palladium(II) chloride 作用下， 以 甲苯 为溶剂， 反应 36.0h， 生成 (S)-6-Amino-2-{[2'-((S)-1-carboxy-2-hydroxy-ethylcarbamoyl)-6-((S)-1-carboxy-2-phenyl-ethylcarbamoyl)-6'-((S)-1-methoxycarbonyl-3-methyl-butylcarbamoyl)-[4,4']bipyridinyl-2-carbonyl]-amino}-hexanoic acid methyl ester; compound with trifluoro-acetic acid
  参考文献：
  名称：

  The activated core approach to combinatorial chemistry: A selection of new core molecules

  摘要：

  Four new activated core molecules suitable for use in solution-phase combinatorial organic chemistry have been prepared. These molecules represent an attempt to further explore shape-space and increase the structural diversity of prepared libraries, as well as to incorporate recognition elements in the cores to increase the chances for interaction with biological targets. Demonstrations of deconvolution strategies used to simplify complex libraries and build individual molecular species based on the cores are also provided. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)00139-2
• 作为产物：
  描述：

  L-苯丙氨酸叔丁酯盐酸盐 、 N-Boc-L-赖氨酸甲酯盐酸盐 、 4-Bromopyridine-2,6-dicarbonyl dichloride 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 17.0h， 以25%的产率得到methyl (2S)-2-[[4-bromo-6-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
  参考文献：
  名称：

  The activated core approach to combinatorial chemistry: A selection of new core molecules

  摘要：

  Four new activated core molecules suitable for use in solution-phase combinatorial organic chemistry have been prepared. These molecules represent an attempt to further explore shape-space and increase the structural diversity of prepared libraries, as well as to incorporate recognition elements in the cores to increase the chances for interaction with biological targets. Demonstrations of deconvolution strategies used to simplify complex libraries and build individual molecular species based on the cores are also provided. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)00139-2