[1-(aminocarbonylamino)-3-methyl-1-oxidanylidene-butan-2-yl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [1-(aminocarbonylamino)-3-methyl-1-oxidanylidene-butan-2-yl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: (1-allophanoyl-2-methyl-propyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] ester IUPAC Name: [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid (1-allophanoyl-2-methyl-propyl) ester Formula: C22H25N3O6S MolecularWeight: 459.5154

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(=O)N)OC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2

Isomeric SMILES

CC(C)C(C(=O)NC(=O)N)OC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2

InChI

InChI=1S/C22H25N3O6S/c1-14(2)19(20(26)24-22(23)28)31-21(27)16-8-5-9-18(12-16)32(29,30)25-11-10-15-6-3-4-7-17(15)13-25/h3-9,12,14,19H,10-11,13H2,1-2H3,(H3,23,24,26,28)