A1ALW
Summary
| Name: | N-{(2R)-1-amino-3-[(2R,3S)-2-hydroxypyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-fluoropyridin-3-yl)benzoyl]-L-leucinamide |
| Formula: | C25 H34 F N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 471.568 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2R)-1-amino-3-[(2R,3S)-2-hydroxypyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-fluoropyridin-3-yl)benzoyl]-L-leucinamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[[(2~{S})-1-azanyl-3-[(2~{R},3~{S})-2-oxidanylpyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-(6-fluoranylpyridin-3-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1)c1ccc(F)nc1)CN |
| InChI | InChI | 1.06 | InChI=1S/C25H34FN5O3/c1-15(2)11-21(25(34)30-20(13-27)12-18-9-10-28-23(18)32)31-24(33)17-5-3-16(4-6-17)19-7-8-22(26)29-14-19/h3-8,14-15,18,20-21,23,28,32H,9-13,27H2,1-2H3,(H,30,34)(H,31,33)/t18-,20+,21-,23+/m0/s1 |
| InChIKey | InChI | 1.06 | AGFPLVUVLJRIIL-DEXHYYOUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)c1ccc(cc1)c2ccc(F)nc2)C(=O)N[C@@H](CN)C[C@@H]3CCN[C@@H]3O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)c1ccc(cc1)c2ccc(F)nc2)C(=O)N[CH](CN)C[CH]3CCN[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCN[C@@H]1O)CN)NC(=O)c2ccc(cc2)c3ccc(nc3)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1O)CN)NC(=O)c2ccc(cc2)c3ccc(nc3)F |
