A1ALM
Summary
| Name: | N-{(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-methoxypyridin-3-yl)benzoyl]-L-leucinamide |
| Formula: | C26 H33 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 479.571 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-methoxypyridin-3-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-(6-methoxypyridin-3-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1ccc(cn1)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N |
| InChI | InChI | 1.06 | InChI=1S/C26H33N5O4/c1-16(2)12-22(26(34)30-21(14-27)13-19-10-11-28-24(19)32)31-25(33)18-6-4-17(5-7-18)20-8-9-23(35-3)29-15-20/h4-9,14-16,19,21-22,27H,10-13H2,1-3H3,(H,28,32)(H,30,34)(H,31,33)/b27-14+/t19-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | NQIDETVWOWSWJR-ZFEVDKSVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cn1)c2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N |
| SMILES | CACTVS | 3.385 | COc1ccc(cn1)c2ccc(cc2)C(=O)N[CH](CC(C)C)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(nc3)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(nc3)OC |
