C138H192F8N22O20S2 — CID 159459151
1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 159459151) has the molecular formula C138H192F8N22O20S2 and a molecular weight of 2695.31 g/mol. Its IUPAC name is 1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.
| Compound Name | 1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide |
|---|---|
| PubChem CID | 159459151 |
| Molecular Formula | C138H192F8N22O20S2 |
| Molecular Weight | 2695.31 g/mol |
| Exact Mass | 2693.40 |
| IUPAC Name | 1-cyclopentyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxypiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(1,3-thiazol-5-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide |
| SMILES | CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cncs2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2nc(C)cs2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cnn(C3CCCC3)c2)C2CCC(C)CC2)c(F)c1 |
| InChI | InChI=1S/C36H51FN6O5.C35H51FN6O5.C34H46F3N5O5S.C33H44F3N5O5S/c1-4-31(45)40-32(36(48)42-17-15-28(44)16-18-42)23(3)25-13-14-30(29(37)19-25)39-35(47)33(24-11-9-22(2)10-12-24)41-34(46)26-20-38-43(21-26)27-7-5-6-8-27;1-7-29(43)39-30(34(46)41-18-15-35(6,47)16-19-41)23(5)25-12-13-27(26(36)20-25)38-33(45)31(24-10-8-22(4)9-11-24)40-32(44)28-14-17-37-42(28)21(2)3;1-6-26(43)40-27(30(45)42-15-13-33(5,47)14-16-42)21(4)23-11-12-25(24(35)17-23)39-29(44)28(22-9-7-19(2)8-10-22)41-31(46)34(36,37)32-38-20(3)18-48-32;1-5-26(42)39-27(30(44)41-14-12-32(4,46)13-15-41)20(3)22-10-11-24(23(34)16-22)38-29(43)28(21-8-6-19(2)7-9-21)40-31(45)33(35,36)25-17-37-18-47-25/h13-14,19-24,27-28,32-33,44H,4-12,15-18H2,1-3H3,(H,39,47)(H,40,45)(H,41,46);12-14,17,20-24,30-31,47H,7-11,15-16,18-19H2,1-6H3,(H,38,45)(H,39,43)(H,40,44);11-12,17-19,21-22,27-28,47H,6-10,13-16H2,1-5H3,(H,39,44)(H,40,43)(H,41,46);10-11,16-21,27-28,46H,5-9,12-15H2,1-4H3,(H,38,43)(H,39,42)(H,40,45)/t22?,23-,24?,32+,33-;22?,23-,24?,30+,31-;19?,21-,22?,27+,28-;19?,20-,21?,27+,28-/m0000/s1 |
| InChIKey | LUJBIMWPHHLDRA-PVVLEPTLSA-N |
| XLogP | 18.92 |
| TPSA | 572.78 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 190 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2695.31 |
| LogP ≤ 5 | 18.92 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 28 |