3X4
Summary
| Name: | N~6~-{N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-2-methyl-D-alanyl}-D-lysine |
| Formula: | C20 H26 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 418.444 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~6~-{N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-2-methyl-D-alanyl}-D-lysine |
| OpenEye OEToolkits | 1.9.2 | (2R)-2-azanyl-6-[[2-[2-[1,3-bis(oxidanylidene)isoindol-2-yl]ethanoylamino]-2-methyl-propanoyl]amino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(NCCCCC(C(O)=O)N)=O)(NC(=O)CN2C(=O)c1ccccc1C2=O)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H26N4O6/c1-20(2,19(30)22-10-6-5-9-14(21)18(28)29)23-15(25)11-24-16(26)12-7-3-4-8-13(12)17(24)27/h3-4,7-8,14H,5-6,9-11,21H2,1-2H3,(H,22,30)(H,23,25)(H,28,29)/t14-/m1/s1 |
| InChIKey | InChI | 1.03 | HSKHXKLBWCBTSW-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCCCC[C@@H](N)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCCCC[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CN1C(=O)c2ccccc2C1=O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(C(=O)NCCCCC(C(=O)O)N)NC(=O)CN1C(=O)c2ccccc2C1=O |
