About N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2R)-3-[(3S)-3,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-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-(ethylsulfonylamino)-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-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2R)-3-[(3S)-3,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167550676) has the molecular formula C133H194F4N24O22S2
and a molecular weight of 2621.29 g/mol. Its IUPAC name is N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2R)-3-[(3S)-3,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2R)-3-[(3S)-3,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2R)-3-[(3S)-3,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 167550676) is N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2R)-3-[(3S)-3,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2R)-3-[(3S)-3,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-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)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2R)-3-[(3S)-3,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)[C@@H](C)C1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@H](Cc1ccc(CC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1)C(=O)N1CCN(C)[C@@H](C)C1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NS(=O)(=O)CC)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](NS(=O)(=O)CC)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2R)-3-[(3S)-3,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is CJAMTKNDWOYVGB-WBGXHAMQSA-N. The full InChI is InChI=1S/C34H49FN6O5.2C33H49FN6O6S.C33H47FN6O5/c1-7-27-32(39-46-38-27)33(44)37-31(23-11-9-20(3)10-12-23)28(42)18-25-14-13-24(17-26(25)35)22(5)30(36-29(43)8-2)34(45)41-16-15-40(6)21(4)19-41;2*1-7-27-31(37-46-36-27)32(42)35-30(23-11-9-20(3)10-12-23)28(41)18-25-14-13-24(17-26(25)34)22(5)29(38-47(44,45)8-2)33(43)40-16-15-39(6)21(4)19-40;1-6-26-31(38-45-37-26)32(43)36-30(23-11-8-20(3)9-12-23)28(41)18-24-13-10-22(16-25(24)34)17-27(35-29(42)7-2)33(44)40-15-14-39(5)21(4)19-40/h13-14,17,20-23,30-31H,7-12,15-16,18-19H2,1-6H3,(H,36,43)(H,37,44);2*13-14,17,20-23,29-30,38H,7-12,15-16,18-19H2,1-6H3,(H,35,42);10,13,16,20-21,23,27,30H,6-9,11-12,14-15,17-19H2,1-5H3,(H,35,42)(H,36,43)/t20?,21-,22-,23?,30+,31-;20?,21-,22+,23?,29-,30+;20?,21-,22-,23?,29+,30-;20?,21-,23?,27+,30-/m0100/s1.
What are the key properties of N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2R)-3-[(3S)-3,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-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-(ethylsulfonylamino)-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-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2R)-3-[(3S)-3,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 2621.29 g/mol, XLogP of 12.94, 50 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(ethylsulfonylamino)-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]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2R)-3-[(3S)-3,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167550676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).