4D1
Summary
| Name: | N-({(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}carbamoyl)-beta-D-glucopyranosylamine |
| Formula: | C19 H26 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 394.419 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-({(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}carbamoyl)-beta-D-glucopyranosylamine |
| OpenEye OEToolkits | 1.9.2 | (E)-N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c(\C=C\C(=O)NC(NC1OC(CO)C(O)C(C1O)O)=O)ccc(C(C)C)c2 |
| InChI | InChI | 1.03 | InChI=1S/C19H26N2O7/c1-10(2)12-6-3-11(4-7-12)5-8-14(23)20-19(27)21-18-17(26)16(25)15(24)13(9-22)28-18/h3-8,10,13,15-18,22,24-26H,9H2,1-2H3,(H2,20,21,23,27)/b8-5+/t13-,15-,16+,17-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | RIYKPZZUXJMBTL-AWRGUQPNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1ccc(/C=C/C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |
| SMILES | CACTVS | 3.385 | CC(C)c1ccc(C=CC(=O)NC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)c1ccc(cc1)/C=C/C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)c1ccc(cc1)C=CC(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O |
