WTV
Summary
| Name: | N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2R)-oxolan-2-yl]-3-[(3R)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide |
| Formula: | C34 H44 F N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 625.727 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2R)-oxolan-2-yl]-3-[(3R)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{R})-1-[(3~{R})-2-oxidanylideneoxolan-3-yl]-3-[(2~{R})-oxolan-2-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)CC1CCOC1=O |
| InChI | InChI | 1.06 | InChI=1S/C34H44FN3O7/c1-22(2)17-29(31(39)36-27(20-28-9-6-15-43-28)19-25-14-16-44-33(25)41)37-32(40)30(18-23-10-12-26(35)13-11-23)38-34(42)45-21-24-7-4-3-5-8-24/h3-5,7-8,10-13,22,25,27-30H,6,9,14-21H2,1-2H3,(H,36,39)(H,37,40)(H,38,42)/t25-,27+,28+,29-,30-/m0/s1 |
| InChIKey | InChI | 1.06 | KTLVPXDSLURVFT-PAVWDGINSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@H]3CCCO3)C[C@@H]4CCOC4=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCCO3)C[CH]4CCOC4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@H](C[C@@H]1CCOC1=O)C[C@H]2CCCO2)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=O)OCc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCOC1=O)CC2CCCO2)NC(=O)C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4 |
