About N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(2-fluoro-2-methylpropanoyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-(2-methylpropanoylamino)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;(3R)-4-[[(2R,3S)-3-[4-[[(2S)-2-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoic acid
N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(2-fluoro-2-methylpropanoyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-(2-methylpropanoylamino)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;(3R)-4-[[(2R,3S)-3-[4-[[(2S)-2-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoic acid (PubChem CID 158421200) has the molecular formula C134H189F7N28O22
and a molecular weight of 2677.15 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(2-fluoro-2-methylpropanoyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-(2-methylpropanoylamino)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;(3R)-4-[[(2R,3S)-3-[4-[[(2S)-2-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoic acid.
Frequently Asked Questions
What is the IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(2-fluoro-2-methylpropanoyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-(2-methylpropanoylamino)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;(3R)-4-[[(2R,3S)-3-[4-[[(2S)-2-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(2-fluoro-2-methylpropanoyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-(2-methylpropanoylamino)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;(3R)-4-[[(2R,3S)-3-[4-[[(2S)-2-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoic acid (CID 158421200) is N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(2-fluoro-2-methylpropanoyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-(2-methylpropanoylamino)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;(3R)-4-[[(2R,3S)-3-[4-[[(2S)-2-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(2-fluoro-2-methylpropanoyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-(2-methylpropanoylamino)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;(3R)-4-[[(2R,3S)-3-[4-[[(2S)-2-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(2-fluoro-2-methylpropanoyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-(2-methylpropanoylamino)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;(3R)-4-[[(2R,3S)-3-[4-[[(2S)-2-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoic acid is CCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C(C)(C)F)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C(C)C)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C(F)(F)C2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)[C@H](C)CC(=O)O)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(2-fluoro-2-methylpropanoyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-(2-methylpropanoylamino)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;(3R)-4-[[(2R,3S)-3-[4-[[(2S)-2-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
The InChIKey is HAMXLXHIYSBPSN-DOBPHNDUSA-N. The full InChI is InChI=1S/C34H46F3N7O5.C34H48FN7O7.C33H47F2N7O5.C33H48FN7O5/c1-5-25-29(42-49-41-25)31(46)39-28(21-8-6-19(2)7-9-21)30(45)38-26-13-10-22(18-24(26)35)20(3)27(32(47)44-16-14-43(4)15-17-44)40-33(48)34(36,37)23-11-12-23;1-6-25-30(40-49-39-25)33(47)38-29(22-9-7-19(2)8-10-22)32(46)36-26-12-11-23(18-24(26)35)21(4)28(37-31(45)20(3)17-27(43)44)34(48)42-15-13-41(5)14-16-42;1-7-24-28(40-47-39-24)30(44)37-27(21-10-8-19(2)9-11-21)29(43)36-25-13-12-22(18-23(25)34)20(3)26(38-32(46)33(4,5)35)31(45)42-16-14-41(6)15-17-42;1-7-25-29(39-46-38-25)32(44)37-28(22-10-8-20(4)9-11-22)31(43)35-26-13-12-23(18-24(26)34)21(5)27(36-30(42)19(2)3)33(45)41-16-14-40(6)15-17-41/h10,13,18-21,23,27-28H,5-9,11-12,14-17H2,1-4H3,(H,38,45)(H,39,46)(H,40,48);11-12,18-22,28-29H,6-10,13-17H2,1-5H3,(H,36,46)(H,37,45)(H,38,47)(H,43,44);12-13,18-21,26-27H,7-11,14-17H2,1-6H3,(H,36,43)(H,37,44)(H,38,46);12-13,18-22,27-28H,7-11,14-17H2,1-6H3,(H,35,43)(H,36,42)(H,37,44)/t19?,20-,21?,27+,28-;19?,20-,21+,22?,28-,29+;19?,20-,21?,26+,27-;20?,21-,22?,27+,28-/m0100/s1.
What are the key properties of N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(2-fluoro-2-methylpropanoyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-(2-methylpropanoylamino)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;(3R)-4-[[(2R,3S)-3-[4-[[(2S)-2-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(2-fluoro-2-methylpropanoyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-(2-methylpropanoylamino)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;(3R)-4-[[(2R,3S)-3-[4-[[(2S)-2-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoic acid has a molecular weight of 2677.15 g/mol, XLogP of 13.35, 47 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(2-fluoro-2-methylpropanoyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-(2-methylpropanoylamino)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;(3R)-4-[[(2R,3S)-3-[4-[[(2S)-2-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 158421200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).