A1ALF
Summary
| Name: | N-[(2R)-1-({(2S)-1-amino-3-[(2S,3R)-2-hydroxypyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-ethoxy[1,1'-biphenyl]-4-carboxamide |
| Formula: | C28 H40 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 496.642 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R)-1-({(2S)-1-amino-3-[(2S,3R)-2-hydroxypyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-ethoxy[1,1'-biphenyl]-4-carboxamide |
| 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-(4-ethoxyphenyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1)c1ccc(OCC)cc1)CN |
| InChI | InChI | 1.06 | InChI=1S/C28H40N4O4/c1-4-36-24-11-9-20(10-12-24)19-5-7-21(8-6-19)27(34)32-25(15-18(2)3)28(35)31-23(17-29)16-22-13-14-30-26(22)33/h5-12,18,22-23,25-26,30,33H,4,13-17,29H2,1-3H3,(H,31,35)(H,32,34) |
| InChIKey | InChI | 1.06 | SVNBWMXUUSATBM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1ccc(cc1)c2ccc(cc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CN)C[C@H]3CCN[C@H]3O |
| SMILES | CACTVS | 3.385 | CCOc1ccc(cc1)c2ccc(cc2)C(=O)N[CH](CC(C)C)C(=O)N[CH](CN)C[CH]3CCN[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOc1ccc(cc1)c2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCN[C@@H]3O)CN |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOc1ccc(cc1)c2ccc(cc2)C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3O)CN |
