Name: BIM-23190 aceate
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214432427
Cas No:
常用名:BIM-23190 aceate
IUPAC:(2S,3S)-2-{[(4S,7R,10S,13S,16R,19S)-10-(4-aminobutyl)-7-ethyl-19-[(2S)-2-{2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamido}-3-phenylpropanamido]-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanamide; acetic acid
IUPAC:(2S,3S)-2-{[(4S,7R,10S,13S,16R,19S)-10-(4-aminobutyl)-7-ethyl-19-[(2S)-2-{2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamido}-3-phenylpropanamido]-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanamide; acetic acid
InChI key:LCWBPXBWJJDVTL-CMFMQHATSA-N

分子式:C59H83N13O14S2
分子量:1262.51
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(O)=O.CC[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC[C@@H](NC1=O)C(=O)N[C@@H]([C@H](C)O)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(CCO)CC1
SMILES:CC(O)=O.CC[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC[C@@H](NC1=O)C(=O)N[C@@H]([C@H](C)O)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(CCO)CC1

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