2-[[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxy-phenethyloxycarbonyl-amino]-3-phenyl-propanoic acid

Systemtic Name: 2-[[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxy-phenethyloxycarbonyl-amino]-3-phenyl-propanoic acid Openeye Name: 2-[[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxy-phenethyloxycarbonyl-amino]-3-phenyl-propanoic acid CAS Name: 2-[[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-methoxyphenoxy)-4-pyrimidinyl]oxy-[oxo(phenethyloxy)methyl]amino]-3-phenylpropanoic acid IUPAC Name: 2-[[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxy-phenethyloxycarbonylamino]-3-phenylpropanoic acid Traditional Name: 2-[[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxy-phenethyloxycarbonyl-amino]-3-phenyl-propionic acid Formula: C36H32N4O11S MolecularWeight: 728.72448

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1OC2=C(N=CN=C2ON(C(CC3=CC=CC=C3)C(=O)O)C(=O)OCCC4=CC=CC=C4)NS(=O)(=O)C5=CC6=C(C=C5)OCO6

Isomeric SMILES

COC1=CC=CC=C1OC2=C(N=CN=C2ON(C(CC3=CC=CC=C3)C(=O)O)C(=O)OCCC4=CC=CC=C4)NS(=O)(=O)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C36H32N4O11S/c1-46-28-14-8-9-15-30(28)50-32-33(39-52(44,45)26-16-17-29-31(21-26)49-23-48-29)37-22-38-34(32)51-40(27(35(41)42)20-25-12-6-3-7-13-25)36(43)47-19-18-24-10-4-2-5-11-24/h2-17,21-22,27H,18-20,23H2,1H3,(H,41,42)(H,37,38,39)