(4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 3-(1-adamantylcarbamoylamino)propanoate

Systemtic Name: (4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 3-(1-adamantylcarbamoylamino)propanoate Openeye Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(1-adamantylcarbamoylamino)propanoate CAS Name: 3-[[(1-adamantylamino)-oxomethyl]amino]propanoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(1-adamantylcarbamoylamino)propanoate Traditional Name: 3-(1-adamantylcarbamoylamino)propionic acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester Formula: C22H27N5O4 MolecularWeight: 425.48088

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)NCCC(=O)OCN4C(=O)C5=CC=CC=C5N=N4

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)NCCC(=O)OCN4C(=O)C5=CC=CC=C5N=N4

InChI

InChI=1S/C22H27N5O4/c28-19(31-13-27-20(29)17-3-1-2-4-18(17)25-26-27)5-6-23-21(30)24-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-4,14-16H,5-13H2,(H2,23,24,30)