(2S)-N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2R)-1-[(2S)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[C-hydroxy-N-(2-hydroxy-2-iminoethyl)carbonimidoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-(2-cyclohexylimino-2-hydroxy-1-pyridin-4-ylethyl)amino]-4-methyl-1-oxopentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboximidic acid | 1133256-72-0

• 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: (2S)-N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2R)-1-[(2S)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[C-hydroxy-N-(2-hydroxy-2-iminoethyl)carbonimidoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-(2-cyclohexylimino-2-hydroxy-1-pyridin-4-ylethyl)amino]-4-methyl-1-oxopentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboximidic acid
• CAS: 1133256-72-0
• 化学式: C₇₇H₉₈N₂₀O₁₄
• 分子量: 1527.75
• InChiKey: ZADNGEMHVNJYTH-WABBABQSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  111
• 可旋转键数：
  38
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  554
• 氢给体数：
  19
• 氢受体数：
  27

反应信息

• 作为产物：
  描述：

  在 水 、 伍德沃德氏试剂K 作用下， 反应 2.0h， 生成 (2S)-N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2R)-1-[(2S)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[C-hydroxy-N-(2-hydroxy-2-iminoethyl)carbonimidoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-(2-cyclohexylimino-2-hydroxy-1-pyridin-4-ylethyl)amino]-4-methyl-1-oxopentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboximidic acid
  参考文献：
  名称：

  Synthesis of novel Gn-RH analogues using Ugi-4MCR

  摘要：

  An efficient method for the synthesis of some Gn-RH analogues based on Ugi reaction has been developed. Four-component reaction of N- and C-terminus peptides, aromatic aldehydes and isocyanides affords novel Gn-RH analogues derived from triptorelin and gonadorelin. All of the products were purified using preparative HPLC and the structures were assigned according to MALDI-mass spectrometry data. Crown Copyright (C) 2008 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.11.111