2-[6-[4-[(1-oxidanidylpyridin-1-ium-2-yl)-phenylmethoxycarbonyl-amino]butanoylamino]-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethanoic acid

Systemtic Name: 2-[6-[4-[(1-oxidanidylpyridin-1-ium-2-yl)-phenylmethoxycarbonyl-amino]butanoylamino]-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethanoic acid Openeye Name: 2-[6-[4-[benzyloxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]butanoylamino]-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid CAS Name: 2-[6-[[4-[(1-oxido-2-pyridin-1-iumyl)-phenylmethoxycarbonylamino]-1-oxobutyl]amino]-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid IUPAC Name: 2-[6-[4-[(1-oxidopyridin-1-ium-2-yl)-phenylmethoxycarbonylamino]butanoylamino]-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid Traditional Name: 2-[6-[4-[carbobenzoxy-(1-oxidopyridin-1-ium-2-yl)amino]butanoylamino]-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid Formula: C33H32N4O7 MolecularWeight: 596.62978

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Descriptors Computed from Structure

Canonical SMILES:

C1C(OC2=C(N1C3=CC=CC=C3)C=C(C=C2)NC(=O)CCCN(C4=CC=CC=[N+]4[O-])C(=O)OCC5=CC=CC=C5)CC(=O)O

Isomeric SMILES

C1C(OC2=C(N1C3=CC=CC=C3)C=C(C=C2)NC(=O)CCCN(C4=CC=CC=[N+]4[O-])C(=O)OCC5=CC=CC=C5)CC(=O)O

InChI

InChI=1S/C33H32N4O7/c38-30(14-9-18-35(31-15-7-8-19-37(31)42)33(41)43-23-24-10-3-1-4-11-24)34-25-16-17-29-28(20-25)36(26-12-5-2-6-13-26)22-27(44-29)21-32(39)40/h1-8,10-13,15-17,19-20,27H,9,14,18,21-23H2,(H,34,38)(H,39,40)