IZD
Summary
| Name: | ISOTHIAZOLIDINONE ANALOG |
| Formula: | C23 H26 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 486.541 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-acetyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-3-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3NS(=O)(=O)C(c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C)Cc2ccccc2)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C(N)=O |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)NS3(=O)=O)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)C3CC(=O)NS3(=O)=O)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | UILYPHAKDBTKQV-UFYCRDLUSA-N |
