Name: Axareotide
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT220773095
Cas No:2126833-17-6
常用名:Axareotide
IUPAC:4-{[(4R,7S,10S,13R,16S,19S)-19-[(2S)-2-amino-3-(4-chlorophenyl)propanamido]-4-{[(1R)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-13-yl]methyl}benzamide
IUPAC:4-{[(4R,7S,10S,13R,16S,19S)-19-[(2S)-2-amino-3-(4-chlorophenyl)propanamido]-4-{[(1R)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-13-yl]methyl}benzamide
InChI key:InChIKey=FJCZQLMZHSYIAI-QFQKUWOTSA-N

分子式:C54H68ClN11O12S2
分子量:1162.77
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1(NC(=O)[C@H](CCCCNC)NC(=O)[C@@H](Cc2ccc(cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)[C@@H](C)O
SMILES:[H][C@]1(NC(=O)[C@H](CCCCNC)NC(=O)[C@@H](Cc2ccc(cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)[C@@H](C)O

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