(2S)-2-[6-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)hexanoylamino]-2-phenyl-ethanoate

Systemtic Name: (2S)-2-[6-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)hexanoylamino]-2-phenyl-ethanoate Openeye Name: (2S)-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]-2-phenyl-acetate CAS Name: (2S)-2-[[1-oxo-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexyl]amino]-2-phenylacetate IUPAC Name: (2S)-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]-2-phenylacetate Traditional Name: (2S)-2-[6-(4-keto-1,2,3-benzotriazin-3-yl)hexanoylamino]-2-phenyl-acetate Formula: C21H21N4O4- MolecularWeight: 393.41584

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(C(=O)[O-])NC(=O)CCCCCN2C(=O)C3=CC=CC=C3N=N2

Isomeric SMILES

C1=CC=C(C=C1)[C@@H](C(=O)[O-])NC(=O)CCCCCN2C(=O)C3=CC=CC=C3N=N2

InChI

InChI=1S/C21H22N4O4/c26-18(22-19(21(28)29)15-9-3-1-4-10-15)13-5-2-8-14-25-20(27)16-11-6-7-12-17(16)23-24-25/h1,3-4,6-7,9-12,19H,2,5,8,13-14H2,(H,22,26)(H,28,29)/p-1/t19-/m0/s1