F85
Summary
| Name: | N-[(4-tert-butylbenzoyl)carbamoyl]-beta-D-glucopyranosylamine |
| Formula: | C18 H26 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 382.408 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(4-tert-butylbenzoyl)carbamoyl]-beta-D-glucopyranosylamine |
| OpenEye OEToolkits | 1.7.6 | 4-tert-butyl-N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(cc2)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C18H26N2O7/c1-18(2,3)10-6-4-9(5-7-10)15(25)19-17(26)20-16-14(24)13(23)12(22)11(8-21)27-16/h4-7,11-14,16,21-24H,8H2,1-3H3,(H2,19,20,25,26)/t11-,12-,13+,14-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | VMCPCJUGMOJLFS-XYFZXANASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O |
| SMILES | CACTVS | 3.370 | CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1ccc(cc1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O |
