A1ALL
Summary
| Name: | 4'-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl][1,1'-biphenyl]-4-carboxamide |
| Formula: | C26 H31 F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 466.548 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4'-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl][1,1'-biphenyl]-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{R})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-(4-fluorophenyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N |
| InChI | InChI | 1.06 | InChI=1S/C26H31FN4O3/c1-16(2)13-23(26(34)30-22(15-28)14-20-11-12-29-24(20)32)31-25(33)19-5-3-17(4-6-19)18-7-9-21(27)10-8-18/h3-10,15-16,20,22-23,28H,11-14H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)/t20-,22+,23-/m0/s1 |
| InChIKey | InChI | 1.06 | UREDICMZMLAWQZ-WWNPGLIZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H](NC(=O)c1ccc(cc1)c2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)c1ccc(cc1)c2ccc(F)cc2)C(=O)N[CH](C[CH]3CCNC3=O)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(cc3)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(cc3)F |
