(2S)-3-[[1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[2-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-[[2-[4-ethyl-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]-3-(trihydroxy-lambda4-sulfanyl)propanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic 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)-3-[[1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[2-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-[[2-[4-ethyl-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]-3-(trihydroxy-lambda4-sulfanyl)propanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
• 英文别名: (2S)-3-[[1-[3-[[(2R)-2-[[(4S)-5-[[(2R)-1-[2-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-[[2-[4-ethyl-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
• 化学式: C90H123F6N21O31S4
• 分子量: 2237.3
• InChiKey: LBGLCQLJBKJBLE-KGCAJNJWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.49
• 重原子数：
  152
• 可旋转键数：
  51
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  758
• 氢给体数：
  21
• 氢受体数：
  50