169
Summary
| Name: | 1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3-GUANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID |
| Formula: | C18 H33 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 427.499 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R)-N~2~-{[4-(tert-butylcarbamoyl)piperazin-1-yl]carbonyl}-N~6~-carbamimidoyl-3-formyl-L-lysine |
| OpenEye OEToolkits | 1.5.0 | (2S,3R)-2-[[4-(tert-butylcarbamoyl)piperazin-1-yl]carbonylamino]-6-carbamimidamido-3-methanoyl-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C)(C)C)N1CCN(C(=O)NC(C(=O)O)C(C=O)CCCNC(=[N@H])N)CC1 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@@H]([C@@H](CCCNC(N)=N)C=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[CH]([CH](CCCNC(N)=N)C=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@@H]([C@@H](CCCNC(=N)N)C=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)NC(=O)N1CCN(CC1)C(=O)NC(C(CCCNC(=N)N)C=O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | BVNQCAHTTOIOEK-STQMWFEESA-N |
