3KU
Summary
| Name: | N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide |
| Formula: | C25 H37 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 439.594 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[(1R,3S)-3-[[(4R)-2-azanylidene-4-(2-cyclohexylethyl)-1-methyl-5-oxidanylidene-imidazolidin-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N(C(=[N@H])NC1(CC3CCCC(NC(=O)c2ccncc2)C3)CCC4CCCCC4)C |
| InChI | InChI | 1.03 | InChI=1S/C25H37N5O2/c1-30-23(32)25(29-24(30)26,13-10-18-6-3-2-4-7-18)17-19-8-5-9-21(16-19)28-22(31)20-11-14-27-15-12-20/h11-12,14-15,18-19,21H,2-10,13,16-17H2,1H3,(H2,26,29)(H,28,31)/t19-,21+,25+/m0/s1 |
| InChIKey | InChI | 1.03 | NAGJGYNUXJYJOV-PIBDYAPNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCC[C@H](C3)NC(=O)c4ccncc4)C1=O |
| SMILES | CACTVS | 3.385 | CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCC[CH](C3)NC(=O)c4ccncc4)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCC[C@H](C3)NC(=O)c4ccncc4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCC(C3)NC(=O)c4ccncc4 |
