Name: Murepavadin
Rating: 5 (10 reviews)

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HIT ID:HIT212035375
Cas No:944252-63-5
常用名:Murepavadin
IUPAC:(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-15,18,24,27,33-pentakis(2-aminoethyl)-30-(3-aminopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-21,39-bis[(1H-indol-3-yl)methyl]-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaazatricyclo[43.3.0.0^{3,7}]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone
IUPAC:(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-15,18,24,27,33-pentakis(2-aminoethyl)-30-(3-aminopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-21,39-bis[(1H-indol-3-yl)methyl]-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaazatricyclo[43.3.0.0^{3,7}]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone
InChI key:RIDRXGOBXZLKHZ-NZUANIILSA-N

分子式:C73H112N22O16
分子量:1553.837
氢键供体数 (HBD):22
氢键受体数 (HBA):22
LogP:-9.846568
SMILES:CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
SMILES:CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O

Murepavadin is a highly potent, specific, macrocycle Pseudomonas antibiotic for the treatment of bacterial infections caused by Pseudomonas aeruginosa..

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