5GH
Summary
| Name: | ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate |
| Formula: | C20 H26 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 358.431 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate |
| OpenEye OEToolkits | 1.9.2 | ethyl (4S)-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N2CCC(CC(NC(CCc1ccccc1)=O)[C@H]=[C@H]C(OCC)=O)C2=O |
| InChI | InChI | 1.03 | InChI=1S/C20H26N2O4/c1-2-26-19(24)11-9-17(14-16-12-13-21-20(16)25)22-18(23)10-8-15-6-4-3-5-7-15/h3-7,9,11,16-17H,2,8,10,12-14H2,1H3,(H,21,25)(H,22,23)/b11-9-/t16-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | QZQFSCIYJVNTSL-UMYABFQBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)CCc2ccccc2 |
| SMILES | CACTVS | 3.385 | CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)CCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)CCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)CCc2ccccc2 |
