8JV
Summary
| Name: | (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid |
| Formula: | C24 H28 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 424.49 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H28N2O5/c1-16-7-10-18(11-8-16)20-13-14-21(24(30)31)26(20)22(27)15-25-19(23(28)29)12-9-17-5-3-2-4-6-17/h2-8,10-11,19-21,25H,9,12-15H2,1H3,(H,28,29)(H,30,31)/t19-,20+,21-/m0/s1 |
| InChIKey | InChI | 1.06 | WVLQTFUZRYRSBE-HBMCJLEFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CN[C@@H](CCc3ccccc3)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1)[CH]2CC[CH](N2C(=O)CN[CH](CCc3ccccc3)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CN[C@@H](CCc3ccccc3)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)C2CCC(N2C(=O)CNC(CCc3ccccc3)C(=O)O)C(=O)O |
