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

Systemtic Name: 2-[5,9-dimethyl-2-oxidanylidene-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]ethanoic acid Openeye Name: 2-[3-(benzyloxycarbonylamino)-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid CAS Name: 2-[5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid IUPAC Name: 2-[5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid Traditional Name: 2-[3-(benzyloxycarbonylamino)-2-keto-5,9-dimethyl-3H-1,4-benzodiazepin-1-yl]acetic acid Formula: C21H21N3O5 MolecularWeight: 395.40854

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC2=C1N(C(=O)C(N=C2C)NC(=O)OCC3=CC=CC=C3)CC(=O)O

Isomeric SMILES

CC1=CC=CC2=C1N(C(=O)C(N=C2C)NC(=O)OCC3=CC=CC=C3)CC(=O)O

InChI

InChI=1S/C21H21N3O5/c1-13-7-6-10-16-14(2)22-19(20(27)24(18(13)16)11-17(25)26)23-21(28)29-12-15-8-4-3-5-9-15/h3-10,19H,11-12H2,1-2H3,(H,23,28)(H,25,26)