UB6
Summary
| Name: | (5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide |
| Formula: | C27 H32 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 520.646 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 7-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-6-oxidanylidene-~{N}-[(1~{R},2~{S})-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C |
| InChI | InChI | 1.06 | InChI=1S/C27H32N6O3S/c1-5-21(34)30-17-7-6-8-18(17)31-25(35)24-23-22-19(9-10-28-26(22)37-24)33(27(36)32-23)20-13-29-16(11-14(2)3)12-15(20)4/h9-10,12-14,17-18H,5-8,11H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t17-,18+/m0/s1 |
| InChIKey | InChI | 1.06 | KBWVWXCEDLZVBM-ZWKOTPCHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N[C@H]1CCC[C@H]1NC(=O)c2sc3nccc4N(C(=O)Nc2c34)c5cnc(CC(C)C)cc5C |
| SMILES | CACTVS | 3.385 | CCC(=O)N[CH]1CCC[CH]1NC(=O)c2sc3nccc4N(C(=O)Nc2c34)c5cnc(CC(C)C)cc5C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N[C@H]1CCC[C@H]1NC(=O)c2c3c4c(ccnc4s2)N(C(=O)N3)c5cnc(cc5C)CC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)NC1CCCC1NC(=O)c2c3c4c(ccnc4s2)N(C(=O)N3)c5cnc(cc5C)CC(C)C |
