N-[(2R)-1-[[(2R)-1-[2-[2-[[(2R)-1-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-3-(4-hydroxyphenyl)propan-2-yl]amino]ethylamino]ethylamino]-3-phenylpropan-2-yl]amino]-4-methylpentan-2-yl]methanesulfonamide | 1407513-69-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[(2R)-1-[[(2R)-1-[2-[2-[[(2R)-1-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-3-(4-hydroxyphenyl)propan-2-yl]amino]ethylamino]ethylamino]-3-phenylpropan-2-yl]amino]-4-methylpentan-2-yl]methanesulfonamide
• CAS: 1407513-69-2
• 化学式: C₃₉H₆₂N₆O₅S
• 分子量: 727.024
• InChiKey: FNCRIWUUUBBMHI-CKOYEXALSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.06
• 重原子数：
  51.0
• 可旋转键数：
  23.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  160.69
• 氢给体数：
  7.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  N-[(2R)-1-[[(2R)-1-[2-[2-[[(2R)-1-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-3-(4-hydroxyphenyl)propan-2-yl]amino]ethylamino]ethylamino]-3-phenylpropan-2-yl]amino]-4-methylpentan-2-yl]methanesulfonamide 、 甲乙酐 在 tertiary aliphatic amine 作用下， 以 乙腈 为溶剂， 反应 0.25h， 生成
  参考文献：
  名称：

  Formylated polyamines as peptidomimetics

  摘要：

  A new construct for imitating a natural peptide ligand using a modified retro-inverso sequence is described. It is demonstrated through the synthesis of a peptidomimetic derived from the endogenous sequence of leucine enkephalin. The product was active at 400 nM and selective for mu-opioid receptors. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.008
• 作为产物：
  描述：

  2-乙酰基-5,5-二甲基-1,3-环己二酮 、 在 三乙胺 作用下， 反应 18.0h， 生成 N-[(2R)-1-[[(2R)-1-[2-[2-[[(2R)-1-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-3-(4-hydroxyphenyl)propan-2-yl]amino]ethylamino]ethylamino]-3-phenylpropan-2-yl]amino]-4-methylpentan-2-yl]methanesulfonamide
  参考文献：
  名称：

  Formylated polyamines as peptidomimetics

  摘要：

  A new construct for imitating a natural peptide ligand using a modified retro-inverso sequence is described. It is demonstrated through the synthesis of a peptidomimetic derived from the endogenous sequence of leucine enkephalin. The product was active at 400 nM and selective for mu-opioid receptors. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.008

文献信息

• Formylated polyamines as peptidomimetics
  作者：Sacha Javor、Aaron Janowsky、Robert Johnson、Katherine Wolfrum、Mitra Tadayoni-Rebek、Julius Rebek

  DOI：10.1016/j.bmcl.2012.09.008

  日期：2012.11

  A new construct for imitating a natural peptide ligand using a modified retro-inverso sequence is described. It is demonstrated through the synthesis of a peptidomimetic derived from the endogenous sequence of leucine enkephalin. The product was active at 400 nM and selective for mu-opioid receptors. (C) 2012 Elsevier Ltd. All rights reserved.