YAL
Summary
| Name: | (4~{S})-6-[(2-chloranyl-4-methyl-phenyl)amino]-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxidanylidene-hexanoic acid |
| Formula: | C28 H37 Cl N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 501.057 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-6-[(2-chloranyl-4-methyl-phenyl)amino]-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxidanylidene-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H37ClN2O4/c1-16-5-9-22(21(29)11-16)30-23(32)14-19(8-10-24(33)34)26-25(18-6-7-18)27(35-31-26)20-12-17(13-20)15-28(2,3)4/h5,9,11,17-20H,6-8,10,12-15H2,1-4H3,(H,30,32)(H,33,34)/t17-,19-,20+/m0/s1 |
| InChIKey | InChI | 1.06 | YWTJAGLMNTUIMB-YSIASYRMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(NC(=O)C[C@H](CCC(O)=O)c2noc([C@@H]3C[C@H](C3)CC(C)(C)C)c2C4CC4)c(Cl)c1 |
| SMILES | CACTVS | 3.385 | Cc1ccc(NC(=O)C[CH](CCC(O)=O)c2noc([CH]3C[CH](C3)CC(C)(C)C)c2C4CC4)c(Cl)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c(c1)Cl)NC(=O)C[C@H](CCC(=O)O)c2c(c(on2)C3CC(C3)CC(C)(C)C)C4CC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c(c1)Cl)NC(=O)CC(CCC(=O)O)c2c(c(on2)C3CC(C3)CC(C)(C)C)C4CC4 |
