Structural Complex
Chemical ID: A1E0Y
IUPAC Name: 1-[3,5-dimethyl-4-[2-[[4-oxidanylidene-2-[4-(trifluoromethyloxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]pyrrolidine-2,5-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCC(=O)N1c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2ccccc2)NC3=O)cc1
InChI: InChI=1S/C25H26N4O5S/c30-21-10-11-22(31)29(21)20-8-6-18(7-9-20)12-17-35(33,34)28-15-13-25(14-16-28)24(32)26-23(27-25)19-4-2-1-3-5-19/h1-9H,10-17H2,(H,26,27,32)
InChI Key: APKZVWGXHCLHCD-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C28 H29 F3 N4 O6 S
Molecular weight: 606.613
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 42
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-[3,5-dimethyl-4-[2-[[4-oxidanylidene-2-[4-(trifluoromethyloxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]pyrrolidine-2,5-dione
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H29F3N4O6S/c1-17-15-20(35-23(36)7-8-24(35)37)16-18(2)22(17)9-14-42(39,40)34-12-10-27(11-13-34)26(38)32-25(33-27)19-3-5-21(6-4-19)41-28(29,30)31/h3-6,15-16H,7-14H2,1-2H3,(H,32,33,38)
InChIKey InChI 1.06 OGOPJQFLSOXLEO-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cc(cc(C)c1CC[S](=O)(=O)N2CCC3(CC2)N=C(NC3=O)c4ccc(OC(F)(F)F)cc4)N5C(=O)CCC5=O
SMILES CACTVS 3.385 Cc1cc(cc(C)c1CC[S](=O)(=O)N2CCC3(CC2)N=C(NC3=O)c4ccc(OC(F)(F)F)cc4)N5C(=O)CCC5=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC(=N3)c4ccc(cc4)OC(F)(F)F)C)N5C(=O)CCC5=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC(=N3)c4ccc(cc4)OC(F)(F)F)C)N5C(=O)CCC5=O
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