I11
Summary
| Name: | [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE |
| Formula: | C22 H36 N5 O4 S |
| Formal charge: | 1 |
| Formula weight: | 466.617 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~2~-(cyclohexylsulfonyl)-N-[(1R)-1-(piperidin-1-ylcarbonyl)-3-(pyridinium-4-ylamino)propyl]glycinamide |
| OpenEye OEToolkits | 1.5.0 | 2-(cyclohexylsulfonylamino)-N-[(2R)-1-oxo-1-piperidin-1-yl-4-(pyridin-1-ium-4-ylamino)butan-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N1CCCCC1)C(NC(=O)CNS(=O)(=O)C2CCCCC2)CCNc3cc[nH+]cc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | O=C(CN[S](=O)(=O)C1CCCCC1)N[C@H](CCNc2cc[nH+]cc2)C(=O)N3CCCCC3 |
| SMILES | CACTVS | 3.341 | O=C(CN[S](=O)(=O)C1CCCCC1)N[CH](CCNc2cc[nH+]cc2)C(=O)N3CCCCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c[nH+]ccc1NCC[C@H](C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)C3CCCCC3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c[nH+]ccc1NCCC(C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)C3CCCCC3 |
| InChI | InChI | 1.03 | InChI=1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | KMUXFASJKPVMGU-HXUWFJFHSA-O |
