ethyl (2S)-2-[[4-[(4-carbamimidoylphenyl)methyl]-3-oxidanylidene-1,4-benzoxazin-7-yl]methylamino]-3-phenyl-propanoate

Systemtic Name: ethyl (2S)-2-[[4-[(4-carbamimidoylphenyl)methyl]-3-oxidanylidene-1,4-benzoxazin-7-yl]methylamino]-3-phenyl-propanoate Openeye Name: ethyl (2S)-2-[[4-[(4-carbamimidoylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methylamino]-3-phenyl-propanoate CAS Name: (2S)-2-[[4-[(4-carbamimidoylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methylamino]-3-phenylpropanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-[[4-[(4-carbamimidoylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]methylamino]-3-phenylpropanoate Traditional Name: (2S)-2-[[4-(4-amidinobenzyl)-3-keto-1,4-benzoxazin-7-yl]methylamino]-3-phenyl-propionic acid ethyl ester Formula: C28H30N4O4 MolecularWeight: 486.5622

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CC1=CC=CC=C1)NCC2=CC3=C(C=C2)N(C(=O)CO3)CC4=CC=C(C=C4)C(=N)N

Isomeric SMILES

CCOC(=O)[C@H](CC1=CC=CC=C1)NCC2=CC3=C(C=C2)N(C(=O)CO3)CC4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C28H30N4O4/c1-2-35-28(34)23(14-19-6-4-3-5-7-19)31-16-21-10-13-24-25(15-21)36-18-26(33)32(24)17-20-8-11-22(12-9-20)27(29)30/h3-13,15,23,31H,2,14,16-18H2,1H3,(H3,29,30)/t23-/m0/s1