C138H139Cl2N15O17 — CID 161008061
3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid (PubChem CID 161008061) has the molecular formula C138H139Cl2N15O17 and a molecular weight of 2350.62 g/mol. Its IUPAC name is 3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid.
| Compound Name | 3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid |
|---|---|
| PubChem CID | 161008061 |
| Molecular Formula | C138H139Cl2N15O17 |
| Molecular Weight | 2350.62 g/mol |
| Exact Mass | 2347.99 |
| IUPAC Name | 3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid |
| SMILES | CC(C)COc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.CC(C)Cc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.CCCCc1ccc(C(=O)Nc2cc(C)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.Cc1cc(NC(=O)c2ccc(CC(C)C)cc2)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O.Cc1cc(NC(=O)c2ccc(OCC(C)C)cc2)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O |
| InChI | InChI=1S/C28H29N3O4.2C28H29N3O3.C27H26ClN3O4.C27H26ClN3O3/c1-17(2)16-35-23-8-4-19(5-9-23)28(34)30-26-12-18(3)20(7-11-27(32)33)14-24(26)21-6-10-25-22(13-21)15-29-31-25;1-17(2)12-19-4-6-20(7-5-19)28(34)30-26-13-18(3)21(9-11-27(32)33)15-24(26)22-8-10-25-23(14-22)16-29-31-25;1-3-4-5-19-6-8-20(9-7-19)28(34)30-26-14-18(2)21(11-13-27(32)33)16-24(26)22-10-12-25-23(15-22)17-29-31-25;1-16(2)15-35-21-7-3-17(4-8-21)27(34)30-25-13-23(28)19(6-10-26(32)33)12-22(25)18-5-9-24-20(11-18)14-29-31-24;1-16(2)11-17-3-5-18(6-4-17)27(34)30-25-14-23(28)20(8-10-26(32)33)13-22(25)19-7-9-24-21(12-19)15-29-31-24/h4-6,8-10,12-15,17H,7,11,16H2,1-3H3,(H,29,31)(H,30,34)(H,32,33);4-8,10,13-17H,9,11-12H2,1-3H3,(H,29,31)(H,30,34)(H,32,33);6-10,12,14-17H,3-5,11,13H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);3-5,7-9,11-14,16H,6,10,15H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);3-7,9,12-16H,8,10-11H2,1-2H3,(H,29,31)(H,30,34)(H,32,33) |
| InChIKey | TWTNWWOPOOTJRD-UHFFFAOYSA-N |
| XLogP | 30.54 |
| TPSA | 493.86 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 172 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2350.62 |
| LogP ≤ 5 | 30.54 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 17 |