A1ALV
Summary
| Name: | N~2~-[(4M)-2-fluoro-4-(1-methyl-1H-indazol-5-yl)benzene-1-carbonyl]-N-{(1E,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| Formula: | C28 H33 F N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 520.598 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(4M)-2-fluoro-4-(1-methyl-1H-indazol-5-yl)benzene-1-carbonyl]-N-{(1E,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-fluoranyl-4-(1-methylindazol-5-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NCCC1CC(C=N)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1F)c1cc2cnn(C)c2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C28H33FN6O3/c1-16(2)10-24(28(38)33-21(14-30)12-19-8-9-31-26(19)36)34-27(37)22-6-4-18(13-23(22)29)17-5-7-25-20(11-17)15-32-35(25)3/h4-7,11,13-16,19,21,24,30H,8-10,12H2,1-3H3,(H,31,36)(H,33,38)(H,34,37) |
| InChIKey | InChI | 1.06 | IFTFRFSIAAUFEI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)c1ccc(cc1F)c2ccc3n(C)ncc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)c1ccc(cc1F)c2ccc3n(C)ncc3c2)C(=O)N[CH](C[CH]4CCNC4=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(cc2F)c3ccc4c(c3)cnn4C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2F)c3ccc4c(c3)cnn4C |
