Name: Mal-Val-Ala-PAB-4-Abu(Me)-Dazostinag
Rating: 5 (10 reviews)

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HIT ID:HIT218887164
Cas No:2553413-19-5
常用名:Mal-Val-Ala-PAB-4-Abu(Me)-Dazostinag
常用名:Mal-Val-Ala-PAB-4-Abu(Me)-Dazostinag
IUPAC:{4-[(2S)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]propanamido]phenyl}methyl N-[3-({9-[(1R,6R,8R,9R,10R,15R,17R)-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)propyl]-N-methylcarbamate
IUPAC:{4-[(2S)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]propanamido]phenyl}methyl N-[3-({9-[(1R,6R,8R,9R,10R,15R,17R)-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)propyl]-N-methylcarbamate
InChI key:UGWTYHMWKKHUCO-VRAVVUFVSA-N

分子式:C52H63F2N13O18P2S2
分子量:1322.21
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])(C1O)[C@@H](O2)n1cc(F)c2c1[nH]cnc2=O)n1cnc2c(NC(=O)CCCN(C)C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)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])(C1O)[C@@H](O2)n1cc(F)c2c1[nH]cnc2=O)n1cnc2c(NC(=O)CCCN(C)C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)ncnc12

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