XGX
Summary
| Name: | (1P)-2'-[(4-carbamimidoylphenyl)carbamoyl]-4'-ethenyl-4-[(2-methylpropyl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid |
| Synonyms: | BCX2627 |
| Formula: | C28 H28 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 484.546 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1P)-2'-[(4-carbamimidoylphenyl)carbamoyl]-4'-ethenyl-4-[(2-methylpropyl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cc1)C(=N)N)c1cc(C=C)ccc1c1ccc(cc1C(=O)O)C(=O)NCC(C)C |
| InChI | InChI | 1.06 | InChI=1S/C28H28N4O4/c1-4-17-5-11-21(23(13-17)27(34)32-20-9-6-18(7-10-20)25(29)30)22-12-8-19(14-24(22)28(35)36)26(33)31-15-16(2)3/h4-14,16H,1,15H2,2-3H3,(H3,29,30)(H,31,33)(H,32,34)(H,35,36) |
| InChIKey | InChI | 1.06 | FCTCJAGJUHHZDO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CNC(=O)c1ccc(c(c1)C(O)=O)c2ccc(C=C)cc2C(=O)Nc3ccc(cc3)C(N)=N |
| SMILES | CACTVS | 3.385 | CC(C)CNC(=O)c1ccc(c(c1)C(O)=O)c2ccc(C=C)cc2C(=O)Nc3ccc(cc3)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\c1ccc(cc1)NC(=O)c2cc(ccc2c3ccc(cc3C(=O)O)C(=O)NCC(C)C)C=C)/N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CNC(=O)c1ccc(c(c1)C(=O)O)c2ccc(cc2C(=O)Nc3ccc(cc3)C(=N)N)C=C |
