24X
Summary
| Name: | 2'-((5-CARBAMIMIDOYLPYRIDIN-2-YLAMINO)METHYL)-4-(ISOBUTYLCARBAMOYL)-4'-VINYLBIPHENYL-2-CARBOXYLIC ACID |
| Formula: | C27 H29 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 471.551 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-{[(5-carbamimidoylpyridin-2-yl)amino]methyl}-4'-ethenyl-4-[(2-methylpropyl)carbamoyl]biphenyl-2-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[2-[[(5-carbamimidoylpyridin-2-yl)amino]methyl]-4-ethenyl-phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCC(C)C)c1ccc(c(C(=O)O)c1)c2c(cc(\C=C)cc2)CNc3ncc(cc3)C(=[N@H])N |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CNC(=O)c1ccc(c2ccc(C=C)cc2CNc3ccc(cn3)C(N)=N)c(c1)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)CNC(=O)c1ccc(c2ccc(C=C)cc2CNc3ccc(cn3)C(N)=N)c(c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/c1ccc(nc1)NCc2cc(ccc2c3ccc(cc3C(=O)O)C(=O)NCC(C)C)C=C)\N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(nc1)NCc2cc(ccc2c3ccc(cc3C(=O)O)C(=O)NCC(C)C)C=C)N |
| InChI | InChI | 1.03 | InChI=1S/C27H29N5O3/c1-4-17-5-8-21(20(11-17)15-31-24-10-7-19(14-30-24)25(28)29)22-9-6-18(12-23(22)27(34)35)26(33)32-13-16(2)3/h4-12,14,16H,1,13,15H2,2-3H3,(H3,28,29)(H,30,31)(H,32,33)(H,34,35) |
| InChIKey | InChI | 1.03 | HHFWQMFTPDFWLM-UHFFFAOYSA-N |
