About 1-cyclopropyl-3-[(2R,3S)-3-[4-[(3S)-5-(4-ethyl-1,2,5-oxadiazol-3-yl)-3-(4-methylcyclohexyl)-2,5-dioxopentyl]-3-fluorophenyl]-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-1-methylurea;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-(4-ethyl-3,3-dimethylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide
1-cyclopropyl-3-[(2R,3S)-3-[4-[(3S)-5-(4-ethyl-1,2,5-oxadiazol-3-yl)-3-(4-methylcyclohexyl)-2,5-dioxopentyl]-3-fluorophenyl]-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-1-methylurea;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-(4-ethyl-3,3-dimethylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167601014) has the molecular formula C144H210F4N24O20
and a molecular weight of 2673.40 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(2R,3S)-3-[4-[(3S)-5-(4-ethyl-1,2,5-oxadiazol-3-yl)-3-(4-methylcyclohexyl)-2,5-dioxopentyl]-3-fluorophenyl]-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-1-methylurea;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-(4-ethyl-3,3-dimethylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide.
Frequently Asked Questions
What is the IUPAC name of 1-cyclopropyl-3-[(2R,3S)-3-[4-[(3S)-5-(4-ethyl-1,2,5-oxadiazol-3-yl)-3-(4-methylcyclohexyl)-2,5-dioxopentyl]-3-fluorophenyl]-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-1-methylurea;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-(4-ethyl-3,3-dimethylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 1-cyclopropyl-3-[(2R,3S)-3-[4-[(3S)-5-(4-ethyl-1,2,5-oxadiazol-3-yl)-3-(4-methylcyclohexyl)-2,5-dioxopentyl]-3-fluorophenyl]-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-1-methylurea;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-(4-ethyl-3,3-dimethylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide (CID 167601014) is 1-cyclopropyl-3-[(2R,3S)-3-[4-[(3S)-5-(4-ethyl-1,2,5-oxadiazol-3-yl)-3-(4-methylcyclohexyl)-2,5-dioxopentyl]-3-fluorophenyl]-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-1-methylurea;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-(4-ethyl-3,3-dimethylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-3-[(2R,3S)-3-[4-[(3S)-5-(4-ethyl-1,2,5-oxadiazol-3-yl)-3-(4-methylcyclohexyl)-2,5-dioxopentyl]-3-fluorophenyl]-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-1-methylurea;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-(4-ethyl-3,3-dimethylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-3-[(2R,3S)-3-[4-[(3S)-5-(4-ethyl-1,2,5-oxadiazol-3-yl)-3-(4-methylcyclohexyl)-2,5-dioxopentyl]-3-fluorophenyl]-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-1-methylurea;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-(4-ethyl-3,3-dimethylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)C(C)(C)C1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(CC)C(C)(C)C1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(CC)[C@@H](C)C1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCc1nonc1C(=O)C[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)N(C)C2CC2)C(=O)N2CCN(C)C(C)(C)C2)cc1F)C1CCC(C)CC1.
What is the InChIKey of 1-cyclopropyl-3-[(2R,3S)-3-[4-[(3S)-5-(4-ethyl-1,2,5-oxadiazol-3-yl)-3-(4-methylcyclohexyl)-2,5-dioxopentyl]-3-fluorophenyl]-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-1-methylurea;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-(4-ethyl-3,3-dimethylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is JSWHUKTXINWYCQ-XZMAPMRTSA-N. The full InChI is InChI=1S/C38H55FN6O5.C36H53FN6O5.2C35H51FN6O5/c1-8-31-35(42-50-41-31)33(47)21-29(25-11-9-23(2)10-12-25)32(46)20-27-14-13-26(19-30(27)39)24(3)34(40-37(49)44(7)28-15-16-28)36(48)45-18-17-43(6)38(4,5)22-45;1-8-28-33(41-48-40-28)34(46)39-32(24-13-11-22(4)12-14-24)29(44)20-26-16-15-25(19-27(26)37)23(5)31(38-30(45)9-2)35(47)42-17-18-43(10-3)36(6,7)21-42;1-8-27-32(40-47-39-27)33(45)38-31(23-12-10-21(3)11-13-23)28(43)19-25-15-14-24(18-26(25)36)22(4)30(37-29(44)9-2)34(46)42-17-16-41(7)35(5,6)20-42;1-7-28-33(40-47-39-28)34(45)38-32(24-12-10-21(4)11-13-24)29(43)19-26-15-14-25(18-27(26)36)23(6)31(37-30(44)8-2)35(46)42-17-16-41(9-3)22(5)20-42/h13-14,19,23-25,28-29,34H,8-12,15-18,20-22H2,1-7H3,(H,40,49);15-16,19,22-24,31-32H,8-14,17-18,20-21H2,1-7H3,(H,38,45)(H,39,46);14-15,18,21-23,30-31H,8-13,16-17,19-20H2,1-7H3,(H,37,44)(H,38,45);14-15,18,21-24,31-32H,7-13,16-17,19-20H2,1-6H3,(H,37,44)(H,38,45)/t23?,24-,25?,29-,34+;22?,23-,24?,31+,32-;21?,22-,23?,30+,31-;21?,22-,23-,24?,31+,32-/m0000/s1.
What are the key properties of 1-cyclopropyl-3-[(2R,3S)-3-[4-[(3S)-5-(4-ethyl-1,2,5-oxadiazol-3-yl)-3-(4-methylcyclohexyl)-2,5-dioxopentyl]-3-fluorophenyl]-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-1-methylurea;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-(4-ethyl-3,3-dimethylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?
1-cyclopropyl-3-[(2R,3S)-3-[4-[(3S)-5-(4-ethyl-1,2,5-oxadiazol-3-yl)-3-(4-methylcyclohexyl)-2,5-dioxopentyl]-3-fluorophenyl]-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-1-methylurea;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-(4-ethyl-3,3-dimethylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 2673.40 g/mol, XLogP of 17.99, 51 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(2R,3S)-3-[4-[(3S)-5-(4-ethyl-1,2,5-oxadiazol-3-yl)-3-(4-methylcyclohexyl)-2,5-dioxopentyl]-3-fluorophenyl]-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-1-methylurea;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-(4-ethyl-3,3-dimethylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167601014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).