C126H143F2N15O11S4 — CID 158895563
(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide;2-(ethylamino)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]acetamide;N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide (PubChem CID 158895563) has the molecular formula C126H143F2N15O11S4 and a molecular weight of 2209.89 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide;2-(ethylamino)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]acetamide;N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide.
| Compound Name | (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide;2-(ethylamino)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]acetamide;N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide |
|---|---|
| PubChem CID | 158895563 |
| Molecular Formula | C126H143F2N15O11S4 |
| Molecular Weight | 2209.89 g/mol |
| Exact Mass | 2207.99 |
| IUPAC Name | (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide;2-(ethylamino)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]acetamide;N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]cyclobutanecarboxamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide |
| SMILES | CCNCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(-c3ccccc3)nc3ccccc23)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(-c3ccccc3)nc3ccccc23)cs1)C1CCOCC1.O=C(N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCOCC1)C1CCC1 |
| InChI | InChI=1S/C35H40N4O2S.C34H38N4O3S.C29H32FN3O3S.C28H33FN4O3S/c1-3-23(2)33(40)38-32(25-15-8-5-9-16-25)35(41)39-20-12-19-31(39)34-37-30(22-42-34)27-21-29(24-13-6-4-7-14-24)36-28-18-11-10-17-26(27)28;1-3-22(2)32(39)37-31(24-15-18-41-19-16-24)34(40)38-17-9-14-30(38)33-36-29(21-42-33)26-20-28(23-10-5-4-6-11-23)35-27-13-8-7-12-25(26)27;30-23-11-10-22(20-7-1-2-8-21(20)23)24-17-37-28(31-24)25-9-4-14-33(25)29(35)26(18-12-15-36-16-13-18)32-27(34)19-5-3-6-19;1-2-30-16-25(34)32-26(18-11-14-36-15-12-18)28(35)33-13-5-8-24(33)27-31-23(17-37-27)21-9-10-22(29)20-7-4-3-6-19(20)21/h4,6-7,10-11,13-14,17-18,21-23,25,31-32H,3,5,8-9,12,15-16,19-20H2,1-2H3,(H,38,40);4-8,10-13,20-22,24,30-31H,3,9,14-19H2,1-2H3,(H,37,39);1-2,7-8,10-11,17-19,25-26H,3-6,9,12-16H2,(H,32,34);3-4,6-7,9-10,17-18,24,26,30H,2,5,8,11-16H2,1H3,(H,32,34)/t23-,31+,32+;22-,30+,31+;25-,26-;24-,26-/m1100/s1 |
| InChIKey | JEUCGIBSDGGDCU-BBWCURSOSA-N |
| XLogP | 24.21 |
| TPSA | 314.70 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 158 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2209.89 |
| LogP ≤ 5 | 24.21 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 22 |