1NL
Summary
| Name: | 2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid |
| Formula: | C28 H30 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 534.56 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[2-[(3-aminocarbonylphenyl)carbamoyl]-6-methoxy-pyridin-3-yl]-5-[[(2S)-3,3-dimethyl-1-oxidanyl-butan-2-yl]carbamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)c1cc(ccc1)NC(=O)c3nc(OC)ccc3c2ccc(C(=O)NC(C(C)(C)C)CO)cc2C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C28H30N4O7/c1-28(2,3)21(14-33)31-25(35)16-8-9-18(20(13-16)27(37)38)19-10-11-22(39-4)32-23(19)26(36)30-17-7-5-6-15(12-17)24(29)34/h5-13,21,33H,14H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35)(H,37,38)/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | QOJVSMMGUMUYEI-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc3cccc(c3)C(N)=O |
| SMILES | CACTVS | 3.370 | COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](CO)C(C)(C)C)c(n1)C(=O)Nc3cccc(c3)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)[C@@H](CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3cccc(c3)C(=O)N)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C(CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3cccc(c3)C(=O)N)OC |
