4D0
Summary
| Name: | N-{[3-(biphenyl-4-yl)propanoyl]carbamoyl}-beta-D-glucopyranosylamine |
| Formula: | C22 H26 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 430.451 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[3-(biphenyl-4-yl)propanoyl]carbamoyl}-beta-D-glucopyranosylamine |
| OpenEye OEToolkits | 1.9.2 | N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]-3-(4-phenylphenyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(ccc(c1)CCC(=O)NC(=O)NC2OC(CO)C(O)C(C2O)O)c3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C22H26N2O7/c25-12-16-18(27)19(28)20(29)21(31-16)24-22(30)23-17(26)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,16,18-21,25,27-29H,8,11-12H2,(H2,23,24,26,30)/t16-,18-,19+,20-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | DTCZORBBXRCGBE-QNDFHXLGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](NC(=O)NC(=O)CCc2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](NC(=O)NC(=O)CCc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O |
