ethyl 3-[4-[3-[(1-oxidanidylpyridin-1-ium-2-yl)-phenylmethoxycarbonyl-amino]propyl]-3-oxidanylidene-1,4-benzoxazin-7-yl]-3-phenyl-butanoate

Systemtic Name: ethyl 3-[4-[3-[(1-oxidanidylpyridin-1-ium-2-yl)-phenylmethoxycarbonyl-amino]propyl]-3-oxidanylidene-1,4-benzoxazin-7-yl]-3-phenyl-butanoate Openeye Name: ethyl 3-[4-[3-[benzyloxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]-3-phenyl-butanoate CAS Name: 3-[4-[3-[(1-oxido-2-pyridin-1-iumyl)-phenylmethoxycarbonylamino]propyl]-3-oxo-1,4-benzoxazin-7-yl]-3-phenylbutanoic acid ethyl ester IUPAC Name: ethyl 3-[4-[3-[(1-oxidopyridin-1-ium-2-yl)-phenylmethoxycarbonylamino]propyl]-3-oxo-1,4-benzoxazin-7-yl]-3-phenylbutanoate Traditional Name: 3-[4-[3-[carbobenzoxy-(1-oxidopyridin-1-ium-2-yl)amino]propyl]-3-keto-1,4-benzoxazin-7-yl]-3-phenyl-butyric acid ethyl ester Formula: C36H37N3O7 MolecularWeight: 623.69488

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C)(C1=CC=CC=C1)C2=CC3=C(C=C2)N(C(=O)CO3)CCCN(C4=CC=CC=[N+]4[O-])C(=O)OCC5=CC=CC=C5

Isomeric SMILES

CCOC(=O)CC(C)(C1=CC=CC=C1)C2=CC3=C(C=C2)N(C(=O)CO3)CCCN(C4=CC=CC=[N+]4[O-])C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C36H37N3O7/c1-3-44-34(41)24-36(2,28-15-8-5-9-16-28)29-18-19-30-31(23-29)45-26-33(40)37(30)20-12-21-38(32-17-10-11-22-39(32)43)35(42)46-25-27-13-6-4-7-14-27/h4-11,13-19,22-23H,3,12,20-21,24-26H2,1-2H3