(2S)-2-[[4-[4-[2-[[2-[[(4S)-4-[[2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-lambda4-sulfanyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(trihydroxy-lambda4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic 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: (2S)-2-[[4-[4-[2-[[2-[[(4S)-4-[[2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-lambda4-sulfanyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(trihydroxy-lambda4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid
• 英文别名: (2S)-2-[[4-[4-[2-[[2-[[(4S)-4-[[2-[4,10-bis(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[3-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid
• 化学式: C147H201N35O50S6
• 分子量: 3450.8
• InChiKey: PFEWUWPENSWJAS-PQXPIKCJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.74
• 重原子数：
  238
• 可旋转键数：
  91
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  1240
• 氢给体数：
  36
• 氢受体数：
  73