AUB
Summary
| Name: | 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid |
| Formula: | C24 H32 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 412.522 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c5ccc(OC4CCC(NC(=O)NC13CC2CC(C1)CC(C2)C3)CC4)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29)/t15-,16+,17-,19-,21-,24- |
| InChIKey | InChI | 1.03 | KNBWKJBQDAQARU-GNCKNZPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)NC34CC5CC(C3)CC(C5)C4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)NC34CC5CC(C3)CC(C5)C4 |
