2-azanyl-3-[3,5-bis(iodanyl)-5-[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanylidene-3,1-benzoxazin-2-yl]-4-oxidanyl-cyclohexa-1,3-dien-1-yl]propanoic acid

Systemtic Name: 2-azanyl-3-[3,5-bis(iodanyl)-5-[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanylidene-3,1-benzoxazin-2-yl]-4-oxidanyl-cyclohexa-1,3-dien-1-yl]propanoic acid Openeye Name: 2-amino-3-[5-[6-(tert-butoxycarbonylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]-4-hydroxy-3,5-diiodo-cyclohexa-1,3-dien-1-yl]propanoic acid CAS Name: 2-amino-3-[4-hydroxy-3,5-diiodo-5-[5-methyl-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-oxo-3,1-benzoxazin-2-yl]-1-cyclohexa-1,3-dienyl]propanoic acid IUPAC Name: 2-amino-3-[4-hydroxy-3,5-diiodo-5-[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,1-benzoxazin-2-yl]cyclohexa-1,3-dien-1-yl]propanoic acid Traditional Name: 2-amino-3-[5-[6-(tert-butoxycarbonylamino)-4-keto-5-methyl-3,1-benzoxazin-2-yl]-4-hydroxy-3,5-diiodo-cyclohexa-1,3-dien-1-yl]propionic acid Formula: C23H25I2N3O7 MolecularWeight: 709.26944

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC2=C1C(=O)OC(=N2)C3(CC(=CC(=C3O)I)CC(C(=O)O)N)I)NC(=O)OC(C)(C)C

Isomeric SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)C3(CC(=CC(=C3O)I)CC(C(=O)O)N)I)NC(=O)OC(C)(C)C

InChI

InChI=1S/C23H25I2N3O7/c1-10-14(28-21(33)35-22(2,3)4)5-6-15-16(10)19(32)34-20(27-15)23(25)9-11(7-12(24)17(23)29)8-13(26)18(30)31/h5-7,13,29H,8-9,26H2,1-4H3,(H,28,33)(H,30,31)