A1MCE
Summary
| Name: | 4-oxidanylidene-4-[[6-oxidanylidene-5-[(3-phenylphenyl)methylcarbamoyl]-1~{H}-pyrimidin-2-yl]amino]butanoic acid |
| Formula: | C22 H20 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 420.418 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-oxidanylidene-4-[[6-oxidanylidene-5-[(3-phenylphenyl)methylcarbamoyl]-1~{H}-pyrimidin-2-yl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H20N4O5/c27-18(9-10-19(28)29)25-22-24-13-17(21(31)26-22)20(30)23-12-14-5-4-8-16(11-14)15-6-2-1-3-7-15/h1-8,11,13H,9-10,12H2,(H,23,30)(H,28,29)(H2,24,25,26,27,31) |
| InChIKey | InChI | 1.06 | VCOPQSOIAYXCGU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCC(=O)NC1=NC=C(C(=O)NCc2cccc(c2)c3ccccc3)C(=O)N1 |
| SMILES | CACTVS | 3.385 | OC(=O)CCC(=O)NC1=NC=C(C(=O)NCc2cccc(c2)c3ccccc3)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2cccc(c2)CNC(=O)C3=CN=C(NC3=O)NC(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2cccc(c2)CNC(=O)C3=CN=C(NC3=O)NC(=O)CCC(=O)O |
