XTM
Summary
| Name: | N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| Formula: | C21 H30 F N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 423.478 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| OpenEye OEToolkits | 2.0.7 | (3-fluorophenyl)methyl ~{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(=O)C(CC(NC(C(CC(C)C)NC(OCc1cccc(F)c1)=O)=O)CO)CCN2 |
| InChI | InChI | 1.03 | InChI=1S/C21H30FN3O5/c1-13(2)8-18(25-21(29)30-12-14-4-3-5-16(22)9-14)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h3-5,9,13,15,17-18,26H,6-8,10-12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | KSFOLLAEZGAOFV-SZMVWBNQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OCc1cccc(F)c1)C(=O)N[CH](CO)C[CH]2CCNC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccc(c2)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2cccc(c2)F |
