About N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 158679780) has the molecular formula C138H196F7N29O20
and a molecular weight of 2714.25 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
Frequently Asked Questions
What is the IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 158679780) is N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C(C)(F)F)C(=O)N2CCN(C)[C@@H](C)C2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C2(F)CCC2)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(C)[C@@H](C)C2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)N(C)C2CC2)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is IEYXPYONAOQHHS-NAXABIDNSA-N. The full InChI is InChI=1S/C35H49F2N7O5.C35H51FN8O5.C35H50FN7O5.C33H46F3N7O5/c1-6-26-30(42-49-41-26)32(46)39-29(23-10-8-20(2)9-11-23)31(45)38-27-13-12-24(18-25(27)36)22(4)28(40-34(48)35(37)14-7-15-35)33(47)44-17-16-43(5)21(3)19-44;1-7-27-31(41-49-40-27)33(46)38-30(23-10-8-20(2)9-11-23)32(45)37-28-15-12-24(18-26(28)36)22(4)29(39-35(48)43(6)25-13-14-25)34(47)44-17-16-42(5)21(3)19-44;1-6-27-32(41-48-40-27)34(46)39-31(24-11-7-20(2)8-12-24)33(45)37-28-14-13-25(18-26(28)36)22(4)30(38-29(44)17-23-9-10-23)35(47)43-16-15-42(5)21(3)19-43;1-7-24-28(41-48-40-24)30(45)38-27(21-10-8-18(2)9-11-21)29(44)37-25-13-12-22(16-23(25)34)20(4)26(39-32(47)33(5,35)36)31(46)43-15-14-42(6)19(3)17-43/h12-13,18,20-23,28-29H,6-11,14-17,19H2,1-5H3,(H,38,45)(H,39,46)(H,40,48);12,15,18,20-23,25,29-30H,7-11,13-14,16-17,19H2,1-6H3,(H,37,45)(H,38,46)(H,39,48);13-14,18,20-24,30-31H,6-12,15-17,19H2,1-5H3,(H,37,45)(H,38,44)(H,39,46);12-13,16,18-21,26-27H,7-11,14-15,17H2,1-6H3,(H,37,44)(H,38,45)(H,39,47)/t20?,21-,22+,23?,28-,29+;20?,21-,22+,23?,29-,30+;20?,21-,22-,24?,30+,31-;18?,19-,20-,21?,26+,27-/m1100/s1.
What are the key properties of N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 2714.25 g/mol, XLogP of 15.38, 45 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 158679780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).