2-[(10S,13S,16S)-18-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3,4,22,23,24,25,26,27-octafluoro-8-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-13,16-bis(2-methylpropyl)-9,14,17-trioxo-6,20-dithia-11,12,15-triazatricyclo[19.2.2.22,5]heptacosa-1(23),2,4,21,24,26-hexaen-10-yl]acetic acid

• 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-[(10S,13S,16S)-18-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3,4,22,23,24,25,26,27-octafluoro-8-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-13,16-bis(2-methylpropyl)-9,14,17-trioxo-6,20-dithia-11,12,15-triazatricyclo[19.2.2.22,5]heptacosa-1(23),2,4,21,24,26-hexaen-10-yl]acetic acid
• 化学式: C₉₁H₁₂₄F₈N₁₆O₁₇S₂
• 分子量: 1930.2
• InChiKey: YCGDVYODSBSSIX-SGKYLKDMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  134
• 可旋转键数：
  47
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  588
• 氢给体数：
  20
• 氢受体数：
  34

文献信息

• Modification of Peptides via SNAr Reactions of Thiols with Fluorinated Aromatics
  申请人：Pentelute Bradley L.

  公开号：US20140113871A1

  公开（公告）日：2014-04-24

  Disclosed are compounds and methods relating to a chemical transformation for the conjugation of unprotected peptide biomolecules via a S N Ar process between highly fluorinated aryl moieties and thiols (“fluoroaryl-thiol-click”).
• US9018172B2
  申请人：——

  公开号：US9018172B2

  公开（公告）日：2015-04-28