C107H149Cl4N21O13S4 — CID 159152065
2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(3-methylpyrazol-1-yl)pyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide;methyl 4-[[1-[(2R)-4-[(2,6-dichloro-4-methylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-4-oxobutanoate (PubChem CID 159152065) has the molecular formula C107H149Cl4N21O13S4 and a molecular weight of 2207.58 g/mol. Its IUPAC name is 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(3-methylpyrazol-1-yl)pyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide;methyl 4-[[1-[(2R)-4-[(2,6-dichloro-4-methylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-4-oxobutanoate.
| Compound Name | 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(3-methylpyrazol-1-yl)pyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide;methyl 4-[[1-[(2R)-4-[(2,6-dichloro-4-methylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-4-oxobutanoate |
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| PubChem CID | 159152065 |
| Molecular Formula | C107H149Cl4N21O13S4 |
| Molecular Weight | 2207.58 g/mol |
| Exact Mass | 2203.93 |
| IUPAC Name | 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(3-methylpyrazol-1-yl)pyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide;methyl 4-[[1-[(2R)-4-[(2,6-dichloro-4-methylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]-4-oxobutanoate |
| SMILES | CCC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.COC(=O)CCC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(-n3ccc(C)n3)nc2C)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(NC(=O)NC(C)C)cc2C)CC1 |
| InChI | InChI=1S/C29H44N6O4S.C28H39N7O3S.C26H34Cl2N4O4S.C24H32Cl2N4O2S/c1-19(2)31-28(37)32-24-15-20(3)26(21(4)16-24)27(36)30-11-7-22(5)34-12-8-25(9-13-34)35(29(38)33-39-6)17-23-10-14-40-18-23;1-19-16-25(35-14-7-20(2)31-35)30-22(4)26(19)27(36)29-11-6-21(3)33-12-8-24(9-13-33)34(28(37)32-38-5)17-23-10-15-39-18-23;1-17-14-21(27)30-25(28)24(17)26(35)29-10-6-18(2)31-11-7-20(8-12-31)32(15-19-9-13-37-16-19)22(33)4-5-23(34)36-3;1-4-21(31)30(14-18-8-12-33-15-18)19-6-10-29(11-7-19)17(3)5-9-27-24(32)22-16(2)13-20(25)28-23(22)26/h10,14-16,18-19,22,25H,7-9,11-13,17H2,1-6H3,(H,30,36)(H,33,38)(H2,31,32,37);7,10,14-16,18,21,24H,6,8-9,11-13,17H2,1-5H3,(H,29,36)(H,32,37);9,13-14,16,18,20H,4-8,10-12,15H2,1-3H3,(H,29,35);8,12-13,15,17,19H,4-7,9-11,14H2,1-3H3,(H,27,32)/t22-;21-;18-;17-/m1111/s1 |
| InChIKey | KJKQCBOIDFQEEI-AYSVROHUSA-N |
| XLogP | 18.52 |
| TPSA | 377.04 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 149 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2207.58 |
| LogP ≤ 5 | 18.52 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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