2-[9-methyl-5-(methylsulfanylmethyl)-2-oxidanylidene-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]ethanoic acid

Systemtic Name: 2-[9-methyl-5-(methylsulfanylmethyl)-2-oxidanylidene-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]ethanoic acid Openeye Name: 2-[3-(benzyloxycarbonylamino)-9-methyl-5-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid CAS Name: 2-[9-methyl-5-[(methylthio)methyl]-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid IUPAC Name: 2-[9-methyl-5-(methylsulfanylmethyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid Traditional Name: 2-[3-(benzyloxycarbonylamino)-2-keto-9-methyl-5-[(methylthio)methyl]-3H-1,4-benzodiazepin-1-yl]acetic acid Formula: C22H23N3O5S MolecularWeight: 441.50012

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC2=C1N(C(=O)C(N=C2CSC)NC(=O)OCC3=CC=CC=C3)CC(=O)O

Isomeric SMILES

CC1=CC=CC2=C1N(C(=O)C(N=C2CSC)NC(=O)OCC3=CC=CC=C3)CC(=O)O

InChI

InChI=1S/C22H23N3O5S/c1-14-7-6-10-16-17(13-31-2)23-20(21(28)25(19(14)16)11-18(26)27)24-22(29)30-12-15-8-4-3-5-9-15/h3-10,20H,11-13H2,1-2H3,(H,24,29)(H,26,27)