YVJ
Summary
| Name: | 4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide |
| Formula: | C29 H37 F N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 540.626 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide |
| OpenEye OEToolkits | 2.0.7 | ethyl (4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-azanyl-3-(4-fluorophenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC |
| InChI | InChI | 1.03 | InChI=1S/C29H37FN4O5/c1-2-39-26(35)13-12-23(18-21-14-15-32-27(21)36)33-29(38)25(17-19-6-4-3-5-7-19)34-28(37)24(31)16-20-8-10-22(30)11-9-20/h3-11,21,23-25H,2,12-18,31H2,1H3,(H,32,36)(H,33,38)(H,34,37)/t21-,23+,24+,25-/m0/s1 |
| InChIKey | InChI | 1.03 | NURFMZSCLLICCV-QVQNZMNRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc3ccc(F)cc3 |
| SMILES | CACTVS | 3.385 | CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](N)Cc3ccc(F)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccc(cc3)F)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc3ccc(cc3)F)N |
