C139H164F3N21O14S5 — CID 161354769
(2S)-N-[(1S)-2-[(2S,3S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-3-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxycyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide (PubChem CID 161354769) has the molecular formula C139H164F3N21O14S5 and a molecular weight of 2570.30 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S,3S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-3-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxycyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide.
| Compound Name | (2S)-N-[(1S)-2-[(2S,3S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-3-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxycyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide |
|---|---|
| PubChem CID | 161354769 |
| Molecular Formula | C139H164F3N21O14S5 |
| Molecular Weight | 2570.30 g/mol |
| Exact Mass | 2568.13 |
| IUPAC Name | (2S)-N-[(1S)-2-[(2S,3S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-3-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxycyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide |
| SMILES | CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2c(C)nc3ccccn23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccnc3ccccc23)cs1)c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCC(O)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)[C@@H](C)O.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCOCC1 |
| InChI | InChI=1S/2C29H35FN4O3S.C29H30N4O2S.C27H35N5O3S.C25H29FN4O3S/c1-17-10-13-34(29(36)25(19-11-14-37-15-12-19)33-27(35)18(2)31-3)26(17)28-32-24(16-38-28)22-8-9-23(30)21-7-5-4-6-20(21)22;1-17(31-2)27(36)33-26(18-9-11-19(35)12-10-18)29(37)34-15-5-8-25(34)28-32-24(16-38-28)22-13-14-23(30)21-7-4-3-6-20(21)22;1-3-19(2)27(34)32-26(20-10-5-4-6-11-20)29(35)33-17-9-14-25(33)28-31-24(18-36-28)22-15-16-30-23-13-8-7-12-21(22)23;1-4-17(2)25(33)30-23(19-10-14-35-15-11-19)27(34)31-13-7-8-21(31)26-29-20(16-36-26)24-18(3)28-22-9-5-6-12-32(22)24;1-14(27-3)23(32)29-22(15(2)31)25(33)30-12-6-9-21(30)24-28-20(13-34-24)18-10-11-19(26)17-8-5-4-7-16(17)18/h4-9,16-19,25-26,31H,10-15H2,1-3H3,(H,33,35);3-4,6-7,13-14,16-19,25-26,31,35H,5,8-12,15H2,1-2H3,(H,33,36);4-8,10-13,15-16,18-19,25-26H,3,9,14,17H2,1-2H3,(H,32,34);5-6,9,12,16-17,19,21,23H,4,7-8,10-11,13-15H2,1-3H3,(H,30,33);4-5,7-8,10-11,13-15,21-22,27,31H,6,9,12H2,1-3H3,(H,29,32)/t17-,18-,25-,26-;17-,18?,19?,25-,26-;19-,25+,26+;17-,21+,23+;14-,15+,21-,22-/m00110/s1 |
| InChIKey | VOJWKSOQPZPCNU-QRBSTVFWSA-N |
| XLogP | 22.49 |
| TPSA | 436.70 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 182 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2570.30 |
| LogP ≤ 5 | 22.49 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 30 |