Name: m-PEG8-Lys(Mal)-Val-Ala-PAB-Ph-CO-Dazostinag
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HIT ID:HIT218887397
Cas No:2553413-13-9
常用名:m-PEG8-Lys(Mal)-Val-Ala-PAB-Ph-CO-Dazostinag
常用名:m-PEG8-Lys(Mal)-Val-Ala-PAB-Ph-CO-Dazostinag
IUPAC:{4-[(2S)-2-[(2S)-2-[(2S)-6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-(2,5,8,11,14,17,20,23-octaoxahexacosan-26-amido)hexanamido]-3-methylbutanamido]propanamido]phenyl}methyl N-{[2-({9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-{5-fluoro-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-7-yl}-18-hydroxy-3,12-dioxo-3,12-disulfanyl-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-8-yl]-9H-purin-6-yl}carbamoyl)phenyl]methyl}-N-methylcarbamate
IUPAC:{4-[(2S)-2-[(2S)-2-[(2S)-6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-(2,5,8,11,14,17,20,23-octaoxahexacosan-26-amido)hexanamido]-3-methylbutanamido]propanamido]phenyl}methyl N-{[2-({9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-{5-fluoro-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-7-yl}-18-hydroxy-3,12-dioxo-3,12-disulfanyl-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-8-yl]-9H-purin-6-yl}carbamoyl)phenyl]methyl}-N-methylcarbamate
InChI key:KQVUDEKRNBWLRQ-UEVLTWLISA-N

分子式:C74H98F2N14O27P2S2
分子量:1779.73
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12COP(S)(=O)O[C@@]3([H])[C@@H](F)[C@@H](O[C@]3([H])COP(S)(=O)O[C@]([H])([C@@H]1O)[C@@H](O2)n1cc(F)c2c1[nH]cnc2=O)n1cnc2c(NC(=O)c3ccccc3CN(C)C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN4C(=O)C=CC4=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)C(C)C)cc3)ncnc12
SMILES:[H][C@@]12COP(S)(=O)O[C@@]3([H])[C@@H](F)[C@@H](O[C@]3([H])COP(S)(=O)O[C@]([H])([C@@H]1O)[C@@H](O2)n1cc(F)c2c1[nH]cnc2=O)n1cnc2c(NC(=O)c3ccccc3CN(C)C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN4C(=O)C=CC4=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)C(C)C)cc3)ncnc12

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