N-(4-aminobutyl)-N-[2-[[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[4-[4-[[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]amino]methyl]triazol-1-yl]butyl]amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide | 1187041-29-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: N-(4-aminobutyl)-N-[2-[[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[4-[4-[[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]amino]methyl]triazol-1-yl]butyl]amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
• CAS: 1187041-29-7
• 化学式: C₉₇H₁₃₃N₂₁O₂₃
• 分子量: 1961.25
• InChiKey: QFVRXUKTYGDTKU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  141
• 可旋转键数：
  63
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  532
• 氢给体数：
  6
• 氢受体数：
  29

反应信息

• 作为产物：
  描述：

  prop-2-ynyl-Gly-N(iBu)Gly-N(furfuryl)Gly-N(furfuryl)Gly-N(furfuryl)Gly-N(allyl)Gly-N(iBu)Gly-NH2 、 N-[2-[[2-[[2-[[2-[4-aminobutyl-[2-[(2-amino-2-oxoethyl)-(furan-2-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-(prop-2-ynylamino)acetamide 在 copper(II) sulfate 、 sodium ascorbate 作用下， 以 水 、 叔丁醇 为溶剂， 生成 N-(4-aminobutyl)-N-[2-[[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[4-[4-[[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]amino]methyl]triazol-1-yl]butyl]amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
  参考文献：
  名称：

  Rapid identification of improved protein ligands using peptoid microarrays

  摘要：

  A rapid array-based protocol is presented by which a modest affinity protein-binding small molecule can be appended to a library of peptoids via click chemistry. The array can then be screened for improved ligands that exhibit a higher affinity for the protein target. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.153

文献信息

• Rapid identification of improved protein ligands using peptoid microarrays
  作者：Hyun-Suk Lim、M. Muralidhar Reddy、Xiangshu Xiao、Johnnie Wilson、Rosemary Wilson、Steven Connell、Thomas Kodadek

  DOI：10.1016/j.bmcl.2009.03.153

  日期：2009.7

  A rapid array-based protocol is presented by which a modest affinity protein-binding small molecule can be appended to a library of peptoids via click chemistry. The array can then be screened for improved ligands that exhibit a higher affinity for the protein target. (C) 2009 Elsevier Ltd. All rights reserved.