2YI
Summary
| Name: | methyl 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate |
| Formula: | C27 H32 Br N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 558.464 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H32BrN3O5/c1-4-27(5-2,18-32)26(35)29-23-15-20(14-21(16-23)25(34)36-3)24(33)31-12-10-30(11-13-31)17-19-6-8-22(28)9-7-19/h6-9,14-16,18H,4-5,10-13,17H2,1-3H3,(H,29,35) |
| InChIKey | InChI | 1.03 | DFOATAYHEDCOCM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3)C(=O)OC |
| SMILES | CACTVS | 3.385 | CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br |
