2-cyclohexylethyl-[[3-(2-methylphenyl)phenyl]methyl]-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-methylsulfonyl-azanium

Systemtic Name: 2-cyclohexylethyl-[[3-(2-methylphenyl)phenyl]methyl]-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-methylsulfonyl-azanium Openeye Name: [[(1S)-1-carboxy-3-methylsulfanyl-propyl]amino]-(2-cyclohexylethyl)-methylsulfonyl-[[3-(o-tolyl)phenyl]methyl]ammonium CAS Name: 2-cyclohexylethyl-[[(2S)-1-hydroxy-4-(methylthio)-1-oxobutan-2-yl]amino]-[[3-(2-methylphenyl)phenyl]methyl]-methylsulfonylammonium IUPAC Name: 2-cyclohexylethyl-[[(2S)-1-hydroxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-[[3-(2-methylphenyl)phenyl]methyl]-methylsulfonylazanium Traditional Name: [[(1S)-1-carboxy-3-(methylthio)propyl]amino]-(2-cyclohexylethyl)-mesyl-[3-(o-tolyl)benzyl]ammonium Formula: C28H41N2O4S2+ MolecularWeight: 533.76614

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=CC(=CC=C2)C[N+](CCC3CCCCC3)(NC(CCSC)C(=O)O)S(=O)(=O)C

Isomeric SMILES

CC1=CC=CC=C1C2=CC(=CC=C2)C[N+](CCC3CCCCC3)(N[C@@H](CCSC)C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C28H40N2O4S2/c1-22-10-7-8-15-26(22)25-14-9-13-24(20-25)21-30(36(3,33)34,18-16-23-11-5-4-6-12-23)29-27(28(31)32)17-19-35-2/h7-10,13-15,20,23,27,29H,4-6,11-12,16-19,21H2,1-3H3/p+1/t27-,30?/m0/s1