PRD_002460
Summary
| Name: | |
| Formula: | C20 H39 N3 O5 |
| Fomular weight: | 401.541 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, LEU, LEU, 2DO |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Compound Details: | 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE |
| Description: | Calpain I inhibitor |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-acetamido-~{N}-[(2~{S})-1-[[(2~{S})-1,1-bis(oxidanyl)hexan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H39N3O5/c1-7-8-9-15(20(27)28)22-19(26)17(11-13(4)5)23-18(25)16(10-12(2)3)21-14(6)24/h12-13,15-17,20,27-28H,7-11H2,1-6H3,(H,21,24)(H,22,26)(H,23,25)/t15-,16-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | LPDPMBHZSIDFPX-ULQDDVLXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(O)O |
| SMILES | CACTVS | 3.385 | CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(C)=O)C(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@@H](C(O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC(C(O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C |
