C138H172ClFN24O21 — CID 159578564
2-acetamido-5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid;1-[3-acetyl-4-[(2-chlorobenzoyl)amino]phenyl]-4-piperidin-1-ylpiperidine-4-carboxamide;1-[3-acetyl-4-[(4-fluorobenzoyl)amino]phenyl]-4-piperidin-1-ylpiperidine-4-carboxamide;2-(4-carbamoylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid;5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid;5-[(2-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid (PubChem CID 159578564) has the molecular formula C138H172ClFN24O21 and a molecular weight of 2557.49 g/mol. Its IUPAC name is 2-acetamido-5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid;1-[3-acetyl-4-[(2-chlorobenzoyl)amino]phenyl]-4-piperidin-1-ylpiperidine-4-carboxamide;1-[3-acetyl-4-[(4-fluorobenzoyl)amino]phenyl]-4-piperidin-1-ylpiperidine-4-carboxamide;2-(4-carbamoylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid;5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid;5-[(2-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid.
| Compound Name | 2-acetamido-5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid;1-[3-acetyl-4-[(2-chlorobenzoyl)amino]phenyl]-4-piperidin-1-ylpiperidine-4-carboxamide;1-[3-acetyl-4-[(4-fluorobenzoyl)amino]phenyl]-4-piperidin-1-ylpiperidine-4-carboxamide;2-(4-carbamoylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid;5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid;5-[(2-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid |
|---|---|
| PubChem CID | 159578564 |
| Molecular Formula | C138H172ClFN24O21 |
| Molecular Weight | 2557.49 g/mol |
| Exact Mass | 2555.28 |
| IUPAC Name | 2-acetamido-5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid;1-[3-acetyl-4-[(2-chlorobenzoyl)amino]phenyl]-4-piperidin-1-ylpiperidine-4-carboxamide;1-[3-acetyl-4-[(4-fluorobenzoyl)amino]phenyl]-4-piperidin-1-ylpiperidine-4-carboxamide;2-(4-carbamoylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid;5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid;5-[(2-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid |
| SMILES | CC(=O)Nc1ccc(N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1C(=O)O.CC(=O)c1cc(N2CCC(C(N)=O)(N3CCCCC3)CC2)ccc1NC(=O)c1ccc(F)cc1.CC(=O)c1cc(N2CCC(C(N)=O)(N3CCCCC3)CC2)ccc1NC(=O)c1ccccc1Cl.Cc1ccccc1C(=O)Nc1cnc(N2CCC(C(N)=O)CC2)c(C(=O)O)c1.Cc1ccccc1C(=O)Nc1cnc(N2CCC(N3CCCCC3)CC2)c(C(=O)O)c1.NC(=O)C1(N2CCCCC2)CCN(c2ccc(NC(=O)C3CC3)c(C(=O)O)c2)CC1 |
| InChI | InChI=1S/C26H31ClN4O3.C26H31FN4O3.C24H30N4O3.C22H30N4O4.C20H28N4O4.C20H22N4O4/c1-18(32)21-17-19(9-10-23(21)29-24(33)20-7-3-4-8-22(20)27)30-15-11-26(12-16-30,25(28)34)31-13-5-2-6-14-31;1-18(32)22-17-21(9-10-23(22)29-24(33)19-5-7-20(27)8-6-19)30-15-11-26(12-16-30,25(28)34)31-13-3-2-4-14-31;1-17-7-3-4-8-20(17)23(29)26-18-15-21(24(30)31)22(25-16-18)28-13-9-19(10-14-28)27-11-5-2-6-12-27;23-21(30)22(26-10-2-1-3-11-26)8-12-25(13-9-22)16-6-7-18(17(14-16)20(28)29)24-19(27)15-4-5-15;1-14(25)22-17-6-5-15(13-16(17)18(26)27)23-11-7-20(8-12-23,19(21)28)24-9-3-2-4-10-24;1-12-4-2-3-5-15(12)19(26)23-14-10-16(20(27)28)18(22-11-14)24-8-6-13(7-9-24)17(21)25/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H2,28,34)(H,29,33);5-10,17H,2-4,11-16H2,1H3,(H2,28,34)(H,29,33);3-4,7-8,15-16,19H,2,5-6,9-14H2,1H3,(H,26,29)(H,30,31);6-7,14-15H,1-5,8-13H2,(H2,23,30)(H,24,27)(H,28,29);5-6,13H,2-4,7-12H2,1H3,(H2,21,28)(H,22,25)(H,26,27);2-5,10-11,13H,6-9H2,1H3,(H2,21,25)(H,23,26)(H,27,28) |
| InChIKey | MISIAUAZMXRYKW-UHFFFAOYSA-N |
| XLogP | 17.23 |
| TPSA | 634.81 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 185 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2557.49 |
| LogP ≤ 5 | 17.23 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 30 |