SPR741 acetate
HIT212670491
sdf文件结构编辑类似物检索
HIT ID: HIT212670491
Cas No:
分子式: C46H77N13O15
分子量: 1052.198
常用名: SPR741 acetate
氢键受体数 (HBA): 16
氢键供体数 (HBD): 16
LogP: -8.782296
IUPAC: (2S,3R)-2-acetamido-3-hydroxy-N-[(1R)-2-hydroxy-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}ethyl]butanamide; acetic acid
IUPAC: (2S,3R)-2-acetamido-3-hydroxy-N-[(1R)-2-hydroxy-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}ethyl]butanamide; acetic acid
SMILES: CC(O)=O.[H][C@]1(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC1=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O
SMILES: CC(O)=O.[H][C@]1(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC1=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O
InChI key: MTXUNMBWXNZRFJ-CWNAQSEYSA-N
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