Name: Orenasitecan
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218929578
Cas No:2418533-89-6
常用名:Orenasitecan
IUPAC:(3S)-3-[3-(2-{2-[2-({[4-({[(1R)-2-carboxy-1-(3-{3-[(propylcarbamoyl)amino]benzenesulfonamido}phenyl)ethyl]carbamoyl}amino)phenyl]carbamoyl}amino)ethoxy]ethoxy}ethoxy)propanamido]-4-[(2S)-2-{[(2S)-1-{[(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy}-3-methyl-1-oxobutan-2-yl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoic acid
IUPAC:(3S)-3-[3-(2-{2-[2-({[4-({[(1R)-2-carboxy-1-(3-{3-[(propylcarbamoyl)amino]benzenesulfonamido}phenyl)ethyl]carbamoyl}amino)phenyl]carbamoyl}amino)ethoxy]ethoxy}ethoxy)propanamido]-4-[(2S)-2-{[(2S)-1-{[(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy}-3-methyl-1-oxobutan-2-yl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoic acid
InChI key:NIZBSXQORMTMGG-MNFWRURASA-N

分子式:C72H86N12O20S
分子量:1471.6
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCCNC(=O)Nc1cccc(c1)S(=O)(=O)Nc1cccc(c1)[C@@H](CC(O)=O)NC(=O)Nc1ccc(NC(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(O)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)O[C@]2(CC)C(=O)OCc3c2cc2-c4nc5ccccc5c(CC)c4Cn2c3=O)cc1
SMILES:CCCNC(=O)Nc1cccc(c1)S(=O)(=O)Nc1cccc(c1)[C@@H](CC(O)=O)NC(=O)Nc1ccc(NC(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(O)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)O[C@]2(CC)C(=O)OCc3c2cc2-c4nc5ccccc5c(CC)c4Cn2c3=O)cc1

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