C147H190N30O18 — CID 158115376
(2S)-N-[(1S)-2-[(2S)-2-[8-(4-acetamidophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[8-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[8-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide (PubChem CID 158115376) has the molecular formula C147H190N30O18 and a molecular weight of 2665.33 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[8-(4-acetamidophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[8-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[8-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide.
| Compound Name | (2S)-N-[(1S)-2-[(2S)-2-[8-(4-acetamidophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[8-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[8-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide |
|---|---|
| PubChem CID | 158115376 |
| Molecular Formula | C147H190N30O18 |
| Molecular Weight | 2665.33 g/mol |
| Exact Mass | 2663.49 |
| IUPAC Name | (2S)-N-[(1S)-2-[(2S)-2-[8-(4-acetamidophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[8-(4-aminophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[8-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[8-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide |
| SMILES | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cn2cccc(-c3ccc(CN(C)C)cc3)c2n1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cn2cccc(-c3ccc(N(C)C)cc3)c2n1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cn2cccc(-c3ccc(N)cc3)c2n1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cn2cccc(-c3ccc(NC(C)=O)cc3)c2n1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cn2cccc(-c3ccc([N+](=O)[O-])cc3)c2n1)C1CCOCC1 |
| InChI | InChI=1S/C31H42N6O3.C30H38N6O4.C30H40N6O3.C28H34N6O5.C28H36N6O3/c1-21(32-2)30(38)34-28(24-13-17-40-18-14-24)31(39)37-16-6-8-27(37)26-20-36-15-5-7-25(29(36)33-26)23-11-9-22(10-12-23)19-35(3)4;1-19(31-3)29(38)34-27(22-12-16-40-17-13-22)30(39)36-15-5-7-26(36)25-18-35-14-4-6-24(28(35)33-25)21-8-10-23(11-9-21)32-20(2)37;1-20(31-2)29(37)33-27(22-13-17-39-18-14-22)30(38)36-16-6-8-26(36)25-19-35-15-5-7-24(28(35)32-25)21-9-11-23(12-10-21)34(3)4;1-18(29-2)27(35)31-25(20-11-15-39-16-12-20)28(36)33-14-4-6-24(33)23-17-32-13-3-5-22(26(32)30-23)19-7-9-21(10-8-19)34(37)38;1-18(30-2)27(35)32-25(20-11-15-37-16-12-20)28(36)34-14-4-6-24(34)23-17-33-13-3-5-22(26(33)31-23)19-7-9-21(29)10-8-19/h5,7,9-12,15,20-21,24,27-28,32H,6,8,13-14,16-19H2,1-4H3,(H,34,38);4,6,8-11,14,18-19,22,26-27,31H,5,7,12-13,15-17H2,1-3H3,(H,32,37)(H,34,38);5,7,9-12,15,19-20,22,26-27,31H,6,8,13-14,16-18H2,1-4H3,(H,33,37);3,5,7-10,13,17-18,20,24-25,29H,4,6,11-12,14-16H2,1-2H3,(H,31,35);3,5,7-10,13,17-18,20,24-25,30H,4,6,11-12,14-16,29H2,1-2H3,(H,32,35)/t21-,27-,28-;19-,26-,27-;20-,26-,27-;2*18-,24-,25-/m00000/s1 |
| InChIKey | FQXZHSRYMMQFLW-LHTMMYQFSA-N |
| XLogP | 15.50 |
| TPSA | 544.59 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 195 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2665.33 |
| LogP ≤ 5 | 15.50 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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