3-[[4-[2-(1H-imidazol-2-ylamino)butyl]-3-oxidanylidene-1,4-benzoxazin-7-yl]amino]-2-phenyl-propanoic acid

Systemtic Name: 3-[[4-[2-(1H-imidazol-2-ylamino)butyl]-3-oxidanylidene-1,4-benzoxazin-7-yl]amino]-2-phenyl-propanoic acid Openeye Name: 3-[[4-[2-(1H-imidazol-2-ylamino)butyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-2-phenyl-propanoic acid CAS Name: 3-[[4-[2-(1H-imidazol-2-ylamino)butyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-2-phenylpropanoic acid IUPAC Name: 3-[[4-[2-(1H-imidazol-2-ylamino)butyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-2-phenylpropanoic acid Traditional Name: 3-[[4-[2-(1H-imidazol-2-ylamino)butyl]-3-keto-1,4-benzoxazin-7-yl]amino]-2-phenyl-propionic acid Formula: C24H27N5O4 MolecularWeight: 449.50228

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CN1C(=O)COC2=C1C=CC(=C2)NCC(C3=CC=CC=C3)C(=O)O)NC4=NC=CN4

Isomeric SMILES

CCC(CN1C(=O)COC2=C1C=CC(=C2)NCC(C3=CC=CC=C3)C(=O)O)NC4=NC=CN4

InChI

InChI=1S/C24H27N5O4/c1-2-17(28-24-25-10-11-26-24)14-29-20-9-8-18(12-21(20)33-15-22(29)30)27-13-19(23(31)32)16-6-4-3-5-7-16/h3-12,17,19,27H,2,13-15H2,1H3,(H,31,32)(H2,25,26,28)