ethanedioic acid; 3-[2-methylpropyl-[3-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenoxy)-2-oxidanyl-propyl]amino]propanenitrile

Systemtic Name: ethanedioic acid; 3-[2-methylpropyl-[3-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenoxy)-2-oxidanyl-propyl]amino]propanenitrile Openeye Name: 3-[[2-hydroxy-3-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenoxy)propyl]-isobutyl-amino]propanenitrile; oxalic acid CAS Name: 3-[[2-hydroxy-3-[2-nitro-4-(1-pyrrolidinylsulfonyl)phenoxy]propyl]-(2-methylpropyl)amino]propanenitrile; oxalic acid IUPAC Name: 3-[[2-hydroxy-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-(2-methylpropyl)amino]propanenitrile; oxalic acid Traditional Name: 3-[[2-hydroxy-3-(2-nitro-4-pyrrolidinosulfonyl-phenoxy)propyl]-isobutyl-amino]propionitrile; oxalic acid Formula: C22H32N4O10S MolecularWeight: 544.57528

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN(CCC#N)CC(COC1=C(C=C(C=C1)S(=O)(=O)N2CCCC2)[N+](=O)[O-])O.C(=O)(C(=O)O)O

Isomeric SMILES

CC(C)CN(CCC#N)CC(COC1=C(C=C(C=C1)S(=O)(=O)N2CCCC2)[N+](=O)[O-])O.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H30N4O6S.C2H2O4/c1-16(2)13-22(9-5-8-21)14-17(25)15-30-20-7-6-18(12-19(20)24(26)27)31(28,29)23-10-3-4-11-23;3-1(4)2(5)6/h6-7,12,16-17,25H,3-5,9-11,13-15H2,1-2H3;(H,3,4)(H,5,6)