DJY
Summary
| Name: | 3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid |
| Formula: | C28 H27 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 513.544 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxy-phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1cc(c(cc1[C@H]=C)C(=O)Nc2ccc(\C(=N)N)cc2)c4ccc(C(=O)NCC3CC3)nc4C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37) |
| InChIKey | InChI | 1.03 | TUWMKPVJGGWGNL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(N)=N)c3ccc(nc3C(O)=O)C(=O)NCC4CC4 |
| SMILES | CACTVS | 3.385 | COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(N)=N)c3ccc(nc3C(O)=O)C(=O)NCC4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(\c1ccc(cc1)NC(=O)c2cc(c(cc2c3ccc(nc3C(=O)O)C(=O)NCC4CC4)OC)C=C)/N |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(=N)N)c3ccc(nc3C(=O)O)C(=O)NCC4CC4 |
