XU4
Summary
| Name: | N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-L-leucinamide |
| Formula: | C22 H33 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 419.515 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-L-leucinamide |
| OpenEye OEToolkits | 2.0.7 | [(1~{S})-1-phenylethyl] ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(C(CC(CO)NC(C(CC(C)C)NC(OC(C)c1ccccc1)=O)=O)CCN2)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H33N3O5/c1-14(2)11-19(25-22(29)30-15(3)16-7-5-4-6-8-16)21(28)24-18(13-26)12-17-9-10-23-20(17)27/h4-8,14-15,17-19,26H,9-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | TTWGQXYYGIKZJA-WNHJNPCNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)O[C@@H](C)c1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)O[CH](C)c1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1ccccc1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OC(C)c2ccccc2 |
