A1IRR
Summary
| Name: | (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid |
| Formula: | C23 H26 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 426.529 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})-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H26N2O4S/c1-15-7-9-17(10-8-15)18-11-12-19(23(28)29)25(18)21(26)14-24-22(27)20(30)13-16-5-3-2-4-6-16/h2-10,18-20,30H,11-14H2,1H3,(H,24,27)(H,28,29)/t18-,19+,20+/m1/s1 |
| InChIKey | InChI | 1.06 | LQAZEFOQORVDKT-AABGKKOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CNC(=O)[C@@H](S)Cc3ccccc3)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1)[CH]2CC[CH](N2C(=O)CNC(=O)[CH](S)Cc3ccccc3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CNC(=O)[C@H](Cc3ccccc3)S)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)C2CCC(N2C(=O)CNC(=O)C(Cc3ccccc3)S)C(=O)O |
