IN4
Summary
| Name: | +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE |
| Formula: | C20 H24 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 352.43 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate |
| OpenEye OEToolkits | 1.5.0 | methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)CC(c1cc(ccc1)C(=[N@H])N)CCc2ccc(C(=[N@H])N)cc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)C[C@H](CCc1ccc(cc1)C(N)=N)c2cccc(c2)C(N)=N |
| SMILES | CACTVS | 3.341 | COC(=O)C[CH](CCc1ccc(cc1)C(N)=N)c2cccc(c2)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\c1cccc(c1)[C@@H](CCc2ccc(cc2)C(=N)N)CC(=O)OC)/N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1cccc(c1)C(CCc2ccc(cc2)C(=N)N)CC(=O)OC)N |
| InChI | InChI | 1.03 | InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | PVALLOSAENRPQO-INIZCTEOSA-N |
