YVM
Summary
| Name: | 4-fluoro-N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide |
| Formula: | C35 H43 F N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 650.737 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-fluoro-N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-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})-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)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(NC(=O)CCOCC#C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC |
| InChI | InChI | 1.03 | InChI=1S/C35H43FN4O7/c1-3-19-46-20-17-31(41)39-29(22-25-10-12-27(36)13-11-25)35(45)40-30(21-24-8-6-5-7-9-24)34(44)38-28(14-15-32(42)47-4-2)23-26-16-18-37-33(26)43/h1,5-13,26,28-30H,4,14-23H2,2H3,(H,37,43)(H,38,44)(H,39,41)(H,40,45)/t26-,28+,29+,30-/m0/s1 |
| InChIKey | InChI | 1.03 | AMUUPQIKCDYOIG-XQVPNCLKSA-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](Cc3ccc(F)cc3)NC(=O)CCOCC#C |
| SMILES | CACTVS | 3.385 | CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](Cc3ccc(F)cc3)NC(=O)CCOCC#C |
| 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)NC(=O)CCOCC#C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc3ccc(cc3)F)NC(=O)CCOCC#C |
