8OA
Summary
| Name: | (R)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide |
| Formula: | C25 H28 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 480.579 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-methyl-N~2~-[5-(4-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}phenyl)furan-2-carbonyl]-D-valinamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{R})-3-methyl-1-(methylamino)-1-oxidanylidene-butan-2-yl]-5-[4-[(4-oxidanylidene-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC)C(NC(c1oc(cc1)c2ccc(cc2)CSC3=NC4=C(C(N3)=O)CCC4)=O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | AHTVZGHNJWEFAC-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)[C@H](C(=O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)C(C(=O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3 |
