2-[5-[1-[6-[[(5S)-6-[[(2S,3S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-6-[6-[2-[7-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic 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-[5-[1-[6-[[(5S)-6-[[(2S,3S)-1-[(2S)-2-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-6-[6-[2-[7-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• 化学式: C127H171N19O30S4+2
• 分子量: 2572.1
• InChiKey: KWFPNUYLXBMMKL-RKVXOVSGSA-P

计算性质

• 辛醇/水分配系数(LogP)：
  12.6
• 重原子数：
  180
• 可旋转键数：
  65
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  773
• 氢给体数：
  17
• 氢受体数：
  32

文献信息

• Optical Imaging Contrast Agents
  申请人：Johannesen Edvin Wilhelm

  公开号：US20080206141A1

  公开（公告）日：2008-08-28

  The invention relates to optical imaging contrast agents. More specifically the invention relates to optical imaging activatable contrast agent for use in diagnosis and for monitoring the effect of treatment. The contrast agent employs a combined targeting and activation approach and comprises a target binding ligand (V), an enzyme cleavable group (E), a fluorophore (D) and a quencher agent (Q) covalently linked in one molecule.