[1-aminocarbonyl-4-butyl-3-cyano-6-(2-methylsulfinylphenyl)-5-piperidin-1-yl-naphthalen-2-yl] methanesulfonate; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: [1-aminocarbonyl-4-butyl-3-cyano-6-(2-methylsulfinylphenyl)-5-piperidin-1-yl-naphthalen-2-yl] methanesulfonate; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: [4-butyl-1-carbamoyl-3-cyano-6-(2-methylsulfinylphenyl)-5-(1-piperidyl)-2-naphthyl] methanesulfonate citrate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylate; methanesulfonic acid [4-butyl-1-carbamoyl-3-cyano-6-(2-methylsulfinylphenyl)-5-(1-piperidinyl)-2-naphthalenyl] ester IUPAC Name: [4-butyl-1-carbamoyl-3-cyano-6-(2-methylsulfinylphenyl)-5-piperidin-1-ylnaphthalen-2-yl] methanesulfonate; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: methanesulfonic acid [4-butyl-1-carbamoyl-3-cyano-6-(2-methylsulfinylphenyl)-5-piperidino-2-naphthyl] ester citrate Formula: C35H38N3O12S2-3 MolecularWeight: 756.81912

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=C(C2=C1C(=C(C=C2)C3=CC=CC=C3S(=O)C)N4CCCCC4)C(=O)N)OS(=O)(=O)C)C#N.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

CCCCC1=C(C(=C(C2=C1C(=C(C=C2)C3=CC=CC=C3S(=O)C)N4CCCCC4)C(=O)N)OS(=O)(=O)C)C#N.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/C29H33N3O5S2.C6H8O7/c1-4-5-11-20-23(18-30)28(37-39(3,35)36)26(29(31)33)22-15-14-21(19-12-7-8-13-24(19)38(2)34)27(25(20)22)32-16-9-6-10-17-32;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,12-15H,4-6,9-11,16-17H2,1-3H3,(H2,31,33);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3