About N-[(1S)-2-[4-[(2S,3R)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(2R)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide
N-[(1S)-2-[4-[(2S,3R)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(2R)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide (PubChem CID 159208417) has the molecular formula C137H198F4N30O17S
and a molecular weight of 2645.34 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2S,3R)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(2R)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide.
Frequently Asked Questions
What is the IUPAC name of N-[(1S)-2-[4-[(2S,3R)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(2R)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of N-[(1S)-2-[4-[(2S,3R)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(2R)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide (CID 159208417) is N-[(1S)-2-[4-[(2S,3R)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(2R)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-[(2S,3R)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(2R)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-[(2S,3R)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(2R)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1(C)C)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)C[C@@H]1C)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)C[C@H]1C)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(CCO)CC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(1S)-2-[4-[(2S,3R)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(2R)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is KQEHCCGIYHOURG-HIKUQOMHSA-N. The full InChI is InChI=1S/C35H52FN7O4.C34H46FN9O5S.2C34H50FN7O4/c1-8-29(44)39-30(34(47)42-19-18-41(7)21-35(42,5)6)23(4)25-14-15-27(26(36)20-25)38-33(46)31(24-12-10-22(3)11-13-24)40-32(45)28-16-17-37-43(28)9-2;1-4-44-27(11-12-37-44)31(46)40-30(23-7-5-21(2)6-8-23)33(48)38-26-10-9-24(19-25(26)35)22(3)29(39-32(47)28-20-36-41-50-28)34(49)43-15-13-42(14-16-43)17-18-45;2*1-7-29(43)38-30(34(46)41-18-17-40(6)20-22(41)4)23(5)25-13-14-27(26(35)19-25)37-33(45)31(24-11-9-21(3)10-12-24)39-32(44)28-15-16-36-42(28)8-2/h14-17,20,22-24,30-31H,8-13,18-19,21H2,1-7H3,(H,38,46)(H,39,44)(H,40,45);9-12,19-23,29-30,45H,4-8,13-18H2,1-3H3,(H,38,48)(H,39,47)(H,40,46);2*13-16,19,21-24,30-31H,7-12,17-18,20H2,1-6H3,(H,37,45)(H,38,43)(H,39,44)/t22?,23-,24?,30+,31-;21?,22-,23?,29+,30-;21?,22-,23+,24?,30-,31+;21?,22-,23-,24?,30+,31-/m0010/s1.
What are the key properties of N-[(1S)-2-[4-[(2S,3R)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(2R)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
N-[(1S)-2-[4-[(2S,3R)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(2R)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 2645.34 g/mol, XLogP of 14.18, 46 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[(2S,3R)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(2R)-2,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 159208417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).