tert-butyl N-[2-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

• 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: tert-butyl N-[2-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• 化学式: C₄₇H₆₁N₇O₁₂
• 分子量: 916.0
• InChiKey: ROYVRKQTNJMELF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.2
• 重原子数：
  66
• 可旋转键数：
  21
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  244
• 氢给体数：
  2
• 氢受体数：
  12

文献信息

• Bi- or Tetra-Guanidino-Biphenyl Compounds as Small Molecule Carriers
  申请人：Selwood David

  公开号：US20080139493A1

  公开（公告）日：2008-06-12

  The invention relates to compounds of formula I, or pharmaceutically acceptable salts thereof, wherein X 1 , X 2 and X 3 are each independently where Y is an alkylene, alkenylene or alkynylene group, each of which may be optionally substituted with one or more substituents selected from alkyl, halo, CF 3 , OH, alkoxy, NH 2 , CN, NO 2 and COOH; W is absent or is O, S or NH; R 1 , R 2 , R 3 and R 4 are each independently selected from H, alkyl, aryl and a protecting group P 1 ; R 7 , R 8 and R 9 are each independently selected from H, alkyl, halo, CF 3 , OH, alkoxy, NH 2 , CN, NO 2 and COOH; q and r are each independently 1, 2, 3 or 4; q′ and r′ are each independently 0, 1, 2 or 3, where q+q′ and r+r′ each equal 4; p is 1, 2, 3, 4 or 5, and p′ is 0, 1, 2, 3 or 4, where p+p′ is 5; n is 0, 1, 2, 3 . . . 6; L is (Z) m NR 5 R 6 where Z is a hydrocarbyl group and m is 0 or 1; where R 5 and R 6 are each independently H, CO(CH 2 ) j Q 1 or C═S(NH)(CH 2 ) k Q 2 where j and k are each independently 0, 1, 2, 3, 4 or 5, and Q 1 and Q 2 are each independently selected from COOH, a chromophore or R 5 , R 6 and the nitrogen to which they are attached together form

  本发明涉及公式I的化合物或其药学上可接受的盐，其中X1、X2和X3各自独立地为Y的烷基、烯基或炔基基团，其中每个基团可以选择性地被一个或多个取代基选自烷基、卤素、CF3、OH、烷氧基、NH2、CN、NO2和COOH；W不存在或为O、S或NH；R1、R2、R3和R4各自独立地选自H、烷基、芳基和保护基P1；R7、R8和R9各自独立地选自H、烷基、卤素、 、OH、烷氧基、NH2、CN、 和COOH；q和r各自独立地为1、2、3或4；q'和r'各自独立地为0、1、2或3，其中q+q'和r+r'各自等于4；p为1、2、3、4或5，p'为0、1、2、3或4，其中p+p'等于5；n为0、1、2、3...6；L为(Z)mNR5R6，其中Z为烃基团，m为0或1；其中R5和R6各自独立地为H、CO(CH2)jQ1或C═S(NH)( )kQ2，其中j和k各自独立地为0、1、2、3、4或5，Q1和Q2各自独立地选自COOH、色团或R5、R6和它们所连接的氮共同形成。