About N-[(1S)-3-[4-[(2S,3R)-3-acetamido-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-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-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-[[cyclopropyl(methyl)carbamoyl]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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-[(2-fluoroacetyl)amino]-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-acetamido-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-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-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-[[cyclopropyl(methyl)carbamoyl]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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-[(2-fluoroacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167639637) has the molecular formula C138H197F5N26O20
and a molecular weight of 2635.25 g/mol. Its IUPAC name is N-[(1S)-3-[4-[(2S,3R)-3-acetamido-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-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-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-[[cyclopropyl(methyl)carbamoyl]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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-[(2-fluoroacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
Frequently Asked Questions
What is the IUPAC name of N-[(1S)-3-[4-[(2S,3R)-3-acetamido-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-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-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-[[cyclopropyl(methyl)carbamoyl]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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-[(2-fluoroacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-3-[4-[(2S,3R)-3-acetamido-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-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-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-[[cyclopropyl(methyl)carbamoyl]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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-[(2-fluoroacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 167639637) is N-[(1S)-3-[4-[(2S,3R)-3-acetamido-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-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-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-[[cyclopropyl(methyl)carbamoyl]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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-[(2-fluoroacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[(2S,3R)-3-acetamido-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-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-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-[[cyclopropyl(methyl)carbamoyl]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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-[(2-fluoroacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-3-[4-[(2S,3R)-3-acetamido-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-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-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-[[cyclopropyl(methyl)carbamoyl]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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-[(2-fluoroacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)CF)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)C2CC2)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)C2CC2)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(C)=O)C(=O)N2CCN(C)[C@@H](C)C2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(1S)-3-[4-[(2S,3R)-3-acetamido-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-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-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-[[cyclopropyl(methyl)carbamoyl]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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-[(2-fluoroacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is OZFANZHXQYEXIH-GDTBBVONSA-N. The full InChI is InChI=1S/2C36H52FN7O5.C33H46F2N6O5.C33H47FN6O5/c2*1-7-29-33(41-49-40-29)34(46)38-32(24-10-8-21(2)9-11-24)30(45)19-26-13-12-25(18-28(26)37)23(4)31(39-36(48)43(6)27-14-15-27)35(47)44-17-16-42(5)22(3)20-44;1-6-26-31(39-46-38-26)32(44)37-30(22-9-7-19(2)8-10-22)27(42)16-24-12-11-23(15-25(24)35)21(4)29(36-28(43)17-34)33(45)41-14-13-40(5)20(3)18-41;1-7-27-31(38-45-37-27)32(43)36-30(23-10-8-19(2)9-11-23)28(42)17-25-13-12-24(16-26(25)34)21(4)29(35-22(5)41)33(44)40-15-14-39(6)20(3)18-40/h2*12-13,18,21-24,27,31-32H,7-11,14-17,19-20H2,1-6H3,(H,38,46)(H,39,48);11-12,15,19-22,29-30H,6-10,13-14,16-18H2,1-5H3,(H,36,43)(H,37,44);12-13,16,19-21,23,29-30H,7-11,14-15,17-18H2,1-6H3,(H,35,41)(H,36,43)/t21?,22-,23+,24?,31-,32+;21?,22-,23-,24?,31+,32-;19?,20-,21-,22?,29+,30-;19?,20-,21-,23?,29+,30-/m1000/s1.
What are the key properties of N-[(1S)-3-[4-[(2S,3R)-3-acetamido-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-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-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-[[cyclopropyl(methyl)carbamoyl]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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-[(2-fluoroacetyl)amino]-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-acetamido-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-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-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-[[cyclopropyl(methyl)carbamoyl]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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-[(2-fluoroacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 2635.25 g/mol, XLogP of 14.40, 47 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-acetamido-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-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-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-[[cyclopropyl(methyl)carbamoyl]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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-[(2-fluoroacetyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167639637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).