C123H140F2N18O11S4 — CID 158886473
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;2-(ethylamino)-N-[(1S)-2-[(2S)-2-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]acetamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]azetidine-2-carboxamide;(2S)-2-(methylamino)-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]propanamide (PubChem CID 158886473) has the molecular formula C123H140F2N18O11S4 and a molecular weight of 2212.85 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;2-(ethylamino)-N-[(1S)-2-[(2S)-2-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]acetamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]azetidine-2-carboxamide;(2S)-2-(methylamino)-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]propanamide.
| Compound Name | (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;2-(ethylamino)-N-[(1S)-2-[(2S)-2-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]acetamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]azetidine-2-carboxamide;(2S)-2-(methylamino)-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]propanamide |
|---|---|
| PubChem CID | 158886473 |
| Molecular Formula | C123H140F2N18O11S4 |
| Molecular Weight | 2212.85 g/mol |
| Exact Mass | 2210.98 |
| IUPAC Name | (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;2-(ethylamino)-N-[(1S)-2-[(2S)-2-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]acetamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(5-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]azetidine-2-carboxamide;(2S)-2-(methylamino)-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]propanamide |
| SMILES | CCNCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3c(F)cccc23)cs1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(-c3ccccc3)nc3ccccc23)cs1)C1CCCCC1.CN[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(-c2cccc3c(F)cccc23)cs1)C1CCOCC1)[C@@H]1CCN1 |
| InChI | InChI=1S/C34H39N5O2S.C33H37N5O3S.C28H31FN4O3S.C28H33FN4O3S/c1-22(35-2)32(40)38-31(24-14-7-4-8-15-24)34(41)39-19-11-18-30(39)33-37-29(21-42-33)26-20-28(23-12-5-3-6-13-23)36-27-17-10-9-16-25(26)27;1-21(34-2)31(39)37-30(23-14-17-41-18-15-23)33(40)38-16-8-13-29(38)32-36-28(20-42-32)25-19-27(22-9-4-3-5-10-22)35-26-12-7-6-11-24(25)26;29-21-7-2-4-18-19(21)5-1-6-20(18)23-16-37-27(31-23)24-8-3-13-33(24)28(35)25(17-10-14-36-15-11-17)32-26(34)22-9-12-30-22;1-2-30-16-25(34)32-26(18-11-14-36-15-12-18)28(35)33-13-5-10-24(33)27-31-23(17-37-27)21-8-3-7-20-19(21)6-4-9-22(20)29/h3,5-6,9-10,12-13,16-17,20-22,24,30-31,35H,4,7-8,11,14-15,18-19H2,1-2H3,(H,38,40);3-7,9-12,19-21,23,29-30,34H,8,13-18H2,1-2H3,(H,37,39);1-2,4-7,16-17,22,24-25,30H,3,8-15H2,(H,32,34);3-4,6-9,17-18,24,26,30H,2,5,10-16H2,1H3,(H,32,34)/t22-,30-,31-;21-,29-,30-;22-,24-,25-;24-,26-/m0000/s1 |
| InChIKey | JDRRYFMPEOFANN-FQLACWOASA-N |
| XLogP | 19.90 |
| TPSA | 350.79 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2212.85 |
| LogP ≤ 5 | 19.90 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 25 |