(3-acetamido-5-pyrrolidin-1-ylcarbonyl-phenyl)methyl-[(4-methylsulfanylphenyl)methyl]azanium

Systemtic Name: (3-acetamido-5-pyrrolidin-1-ylcarbonyl-phenyl)methyl-[(4-methylsulfanylphenyl)methyl]azanium Openeye Name: [3-acetamido-5-(pyrrolidine-1-carbonyl)phenyl]methyl-[(4-methylsulfanylphenyl)methyl]ammonium CAS Name: [3-acetamido-5-[oxo(1-pyrrolidinyl)methyl]phenyl]methyl-[[4-(methylthio)phenyl]methyl]ammonium IUPAC Name: [3-acetamido-5-(pyrrolidine-1-carbonyl)phenyl]methyl-[(4-methylsulfanylphenyl)methyl]azanium Traditional Name: [3-acetamido-5-(pyrrolidine-1-carbonyl)benzyl]-[4-(methylthio)benzyl]ammonium Formula: C22H28N3O2S+ MolecularWeight: 398.54162

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC(=CC(=C1)C[NH2+]CC2=CC=C(C=C2)SC)C(=O)N3CCCC3

Isomeric SMILES

CC(=O)NC1=CC(=CC(=C1)C[NH2+]CC2=CC=C(C=C2)SC)C(=O)N3CCCC3

InChI

InChI=1S/C22H27N3O2S/c1-16(26)24-20-12-18(11-19(13-20)22(27)25-9-3-4-10-25)15-23-14-17-5-7-21(28-2)8-6-17/h5-8,11-13,23H,3-4,9-10,14-15H2,1-2H3,(H,24,26)/p+1