A1ALD
Summary
| Name: | N-{(1E,2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(2-methyl-2H-indazol-4-yl)benzoyl]-L-leucinamide |
| Formula: | C28 H34 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 502.608 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(1E,2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(2-methyl-2H-indazol-4-yl)benzoyl]-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]-4-(2-methylindazol-4-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(cc1)c1cccc2nn(C)cc12 |
| InChI | InChI | 1.06 | InChI=1S/C28H34N6O3/c1-17(2)13-25(28(37)31-21(15-29)14-20-11-12-30-26(20)35)32-27(36)19-9-7-18(8-10-19)22-5-4-6-24-23(22)16-34(3)33-24/h4-10,15-17,20-21,25,29H,11-14H2,1-3H3,(H,30,35)(H,31,37)(H,32,36)/b29-15+/t20-,21-,25+/m1/s1 |
| InChIKey | InChI | 1.06 | TVVGUBYSXPRERN-KSHAZORZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)c1ccc(cc1)c2cccc3nn(C)cc23)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)c1ccc(cc1)c2cccc3nn(C)cc23)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(cc2)c3cccc4c3cn(n4)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3cccc4c3cn(n4)C |
