About N-[(1S)-3-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-[(2,2-difluoroacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(dimethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(pyrrolidine-1-carbonylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide
N-[(1S)-3-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-[(2,2-difluoroacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(dimethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(pyrrolidine-1-carbonylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167639966) has the molecular formula C136H193F6N27O20
and a molecular weight of 2640.20 g/mol. Its IUPAC name is N-[(1S)-3-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-[(2,2-difluoroacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(dimethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(pyrrolidine-1-carbonylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide.
Frequently Asked Questions
What is the IUPAC name of N-[(1S)-3-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-[(2,2-difluoroacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(dimethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(pyrrolidine-1-carbonylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-3-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-[(2,2-difluoroacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(dimethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(pyrrolidine-1-carbonylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide (CID 167639966) is N-[(1S)-3-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-[(2,2-difluoroacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(dimethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(pyrrolidine-1-carbonylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-[(2,2-difluoroacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(dimethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(pyrrolidine-1-carbonylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-3-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-[(2,2-difluoroacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(dimethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(pyrrolidine-1-carbonylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)C(F)F)C(=O)N2CCN(C)[C@@H](C)C2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)N(C)C)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)N(C)C2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)N2CCCC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(1S)-3-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-[(2,2-difluoroacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(dimethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(pyrrolidine-1-carbonylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is PALNRQZDOMGBKE-DTMBTUNGSA-N. The full InChI is InChI=1S/2C35H50FN7O5.C33H45F3N6O5.C33H48FN7O5/c1-6-28-32(40-48-39-28)33(45)37-31(23-9-7-21(2)8-10-23)29(44)20-25-12-11-24(19-27(25)36)22(3)30(38-35(47)42(5)26-13-14-26)34(46)43-17-15-41(4)16-18-43;1-5-28-32(40-48-39-28)33(45)37-31(24-10-8-22(2)9-11-24)29(44)21-26-13-12-25(20-27(26)36)23(3)30(38-35(47)43-14-6-7-15-43)34(46)42-18-16-41(4)17-19-42;1-6-25-29(40-47-39-25)31(44)38-28(21-9-7-18(2)8-10-21)26(43)16-23-12-11-22(15-24(23)34)20(4)27(37-32(45)30(35)36)33(46)42-14-13-41(5)19(3)17-42;1-7-26-30(38-46-37-26)31(43)35-29(22-10-8-20(2)9-11-22)27(42)19-24-13-12-23(18-25(24)34)21(3)28(36-33(45)39(4)5)32(44)41-16-14-40(6)15-17-41/h11-12,19,21-23,26,30-31H,6-10,13-18,20H2,1-5H3,(H,37,45)(H,38,47);12-13,20,22-24,30-31H,5-11,14-19,21H2,1-4H3,(H,37,45)(H,38,47);11-12,15,18-21,27-28,30H,6-10,13-14,16-17H2,1-5H3,(H,37,45)(H,38,44);12-13,18,20-22,28-29H,7-11,14-17,19H2,1-6H3,(H,35,43)(H,36,45)/t21?,22-,23?,30+,31-;22?,23-,24?,30+,31-;18?,19-,20-,21?,27+,28-;20?,21-,22?,28+,29-/m0000/s1.
What are the key properties of N-[(1S)-3-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-[(2,2-difluoroacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(dimethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(pyrrolidine-1-carbonylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-3-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-[(2,2-difluoroacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(dimethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(pyrrolidine-1-carbonylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 2640.20 g/mol, XLogP of 13.66, 46 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-[(2,2-difluoroacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(dimethylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(pyrrolidine-1-carbonylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167639966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).