MGJ
Summary
| Name: | N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide |
| Synonyms: | [{[(S)-2-(1H-Imidazol-4-yl)-1-methylcarbamoyl-ethylcarbamoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid |
| Formula: | C20 H27 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 401.459 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide |
| OpenEye OEToolkits | 1.7.2 | 2-[[2-[[(2S)-3-(1H-imidazol-4-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-(3-phenylpropyl)amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CN(CCCc1ccccc1)CC(=O)NC(C(=O)NC)Cc2ncnc2 |
| SMILES_CANONICAL | CACTVS | 3.370 | CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(O)=O |
| SMILES | CACTVS | 3.370 | CNC(=O)[CH](Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[N@](CCCc2ccccc2)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CNC(=O)C(Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H27N5O4/c1-21-20(29)17(10-16-11-22-14-23-16)24-18(26)12-25(13-19(27)28)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,29)(H,22,23)(H,24,26)(H,27,28)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | QEPAXTJXHXPFJN-KRWDZBQOSA-N |
