YN3
Summary
Name: | ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide |
Formula: | C28 H35 N7 O3 |
Formal charge: | 0 |
Formula weight: | 517.623 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C28H35N7O3/c1-6-23(36)29-20-14-12-19(13-15-20)26(37)31-25-21-16-35(28(2,3)24(21)32-33-25)27(38)30-22(17-34(4)5)18-10-8-7-9-11-18/h7-15,22H,6,16-17H2,1-5H3,(H,29,36)(H,30,38)(H2,31,32,33,37)/t22-/m1/s1 |
InChIKey | InChI | 1.06 | VWSDWOYFAZHKHK-JOCHJYFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1ccc(cc1)C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c4ccccc4)C3(C)C |
SMILES | CACTVS | 3.385 | CCC(=O)Nc1ccc(cc1)C(=O)Nc2n[nH]c3c2CN(C(=O)N[CH](CN(C)C)c4ccccc4)C3(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccc(cc1)C(=O)Nc2c3c([nH]n2)C(N(C3)C(=O)N[C@H](CN(C)C)c4ccccc4)(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccc(cc1)C(=O)Nc2c3c([nH]n2)C(N(C3)C(=O)NC(CN(C)C)c4ccccc4)(C)C |