5F2
Summary
| Name: | ethyl (2Z,4S)-4-[(N-acetyl-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate |
| Formula: | C22 H29 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 415.483 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl (2Z,4S)-4-[(N-acetyl-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate |
| OpenEye OEToolkits | 1.9.2 | ethyl (4S)-4-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N2CCC(CC(/C=C\C(=O)OCC)NC(C(NC(C)=O)Cc1ccccc1)=O)C2=O |
| InChI | InChI | 1.03 | InChI=1S/C22H29N3O5/c1-3-30-20(27)10-9-18(14-17-11-12-23-21(17)28)25-22(29)19(24-15(2)26)13-16-7-5-4-6-8-16/h4-10,17-19H,3,11-14H2,1-2H3,(H,23,28)(H,24,26)(H,25,29)/t17-,18+,19-/m0/s1 |
| InChIKey | InChI | 1.03 | YYPCDXRHVHVVTA-OTWHNJEPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O |
| SMILES | CACTVS | 3.385 | CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C |
