Structural Complex
Chemical ID: SWR
IUPAC Name: N'-(4-chlorophenyl)-N-[(4R)-3-(4-chlorophenyl)-5,5-dimethyl-1-(2-{(2E)-2-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazin-1-yl}-2-oxoethyl)-2-oxoimidazolidin-4-yl]-N-hydroxyurea
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CN1C[C@@H](NC(=O)Nc2ccccc2)N(c2ccccc2)C1=O)N/N=C/C=C/c1ccco1
InChI: InChI=1S/C25H24N6O4/c32-23(29-26-15-7-13-21-14-8-16-35-21)18-30-17-22(28-24(33)27-19-9-3-1-4-10-19)31(25(30)34)20-11-5-2-6-12-20/h1-16,22H,17-18H2,(H,29,32)(H2,27,28,33)/b13-7+,26-15+/t22-/m0/s1
InChI Key: IRBYIBMYUTUZMK-NOKKHUBKSA-N
Physiochemical Descriptor:
Formula: C27 H25 Cl2 N7 O7
Molecular weight: 630.436
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 12
Heavy Atoms: 43
Systematic name
Program Version Descriptor
ACDLabs 14.52 N'-(4-chlorophenyl)-N-[(4R)-3-(4-chlorophenyl)-5,5-dimethyl-1-(2-{(2E)-2-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazin-1-yl}-2-oxoethyl)-2-oxoimidazolidin-4-yl]-N-hydroxyurea
OpenEye OEToolkits 3.1.0.0 2-[(4~{R})-3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-oxidanyl-amino]-5,5-dimethyl-2-oxidanylidene-imidazolidin-1-yl]-~{N}-[(~{E})-[(~{E})-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=[N+]([O-])c1ccc(/C=C/C=N/NC(=O)CN2C(=O)N(c3ccc(Cl)cc3)C(N(O)C(=O)Nc3ccc(Cl)cc3)C2(C)C)o1
InChI InChI 1.06 InChI=1S/C27H25Cl2N7O7/c1-27(2)24(35(40)25(38)31-19-9-5-17(28)6-10-19)34(20-11-7-18(29)8-12-20)26(39)33(27)16-22(37)32-30-15-3-4-21-13-14-23(43-21)36(41)42/h3-15,24,40H,16H2,1-2H3,(H,31,38)(H,32,37)/b4-3+,30-15+/t24-/m1/s1
InChIKey InChI 1.06 JTUXTPWYZXWOIB-OPHXOCFESA-N
SMILES_CANONICAL CACTVS 3.385 CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(C(=O)N1CC(=O)N\N=C\C=C\c3oc(cc3)[N+]([O-])=O)c4ccc(Cl)cc4
SMILES CACTVS 3.385 CC1(C)[CH](N(O)C(=O)Nc2ccc(Cl)cc2)N(C(=O)N1CC(=O)NN=CC=Cc3oc(cc3)[N+]([O-])=O)c4ccc(Cl)cc4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC1([C@H](N(C(=O)N1CC(=O)N/N=C/C=C/c2ccc(o2)[N+](=O)[O-])c3ccc(cc3)Cl)N(C(=O)Nc4ccc(cc4)Cl)O)C
SMILES OpenEye OEToolkits 3.1.0.0 CC1(C(N(C(=O)N1CC(=O)NN=CC=Cc2ccc(o2)[N+](=O)[O-])c3ccc(cc3)Cl)N(C(=O)Nc4ccc(cc4)Cl)O)C
Chemical Database Mapping
Database Reference ID
PubChem 168069191
ZINC ZINC000098052558
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