NMP
Summary
| Name: | 2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE |
| Formula: | C17 H32 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 400.539 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(2R)-2-carbamimidamido-2-cyclohexylacetyl]glycyl-N-(3-sulfanylpropyl)-L-alaninamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[2-[[(2R)-2-carbamimidamido-2-cyclohexyl-ethanoyl]amino]ethanoylamino]-N-(3-sulfanylpropyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCCS)C(NC(=O)CNC(=O)C(NC(=[N@H])N)C1CCCCC1)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NC(=O)CNC(=O)[C@H](NC(N)=N)C1CCCCC1)C(=O)NCCCS |
| SMILES | CACTVS | 3.341 | C[CH](NC(=O)CNC(=O)[CH](NC(N)=N)C1CCCCC1)C(=O)NCCCS |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)NCCCS)NC(=O)CNC(=O)[C@@H](C1CCCCC1)NC(=N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)NCCCS)NC(=O)CNC(=O)C(C1CCCCC1)NC(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | YLLNYDDZOMCFDE-SMDDNHRTSA-N |
