2-[[2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-5-chloranyl-phenyl]carbonylamino]-3-[4-(4-dimethylaminophenyl)phenyl]propanoic acid

Systemtic Name: 2-[[2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-5-chloranyl-phenyl]carbonylamino]-3-[4-(4-dimethylaminophenyl)phenyl]propanoic acid Openeye Name: 2-[[2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-5-chloro-benzoyl]amino]-3-[4-(4-dimethylaminophenyl)phenyl]propanoic acid CAS Name: 2-[[[2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-5-chlorophenyl]-oxomethyl]amino]-3-[4-(4-dimethylaminophenyl)phenyl]propanoic acid IUPAC Name: 2-[[2-[[3-(4-tert-butylphenoxy)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(4-dimethylaminophenyl)phenyl]propanoic acid Traditional Name: 2-[[2-[[3-(4-tert-butylphenoxy)benzyl]amino]-5-chloro-benzoyl]amino]-3-[4-(4-dimethylaminophenyl)phenyl]propionic acid Formula: C41H42ClN3O4 MolecularWeight: 676.24288

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=C(C=C(C=C3)Cl)C(=O)NC(CC4=CC=C(C=C4)C5=CC=C(C=C5)N(C)C)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=C(C=C(C=C3)Cl)C(=O)NC(CC4=CC=C(C=C4)C5=CC=C(C=C5)N(C)C)C(=O)O

InChI

InChI=1S/C41H42ClN3O4/c1-41(2,3)31-15-20-34(21-16-31)49-35-8-6-7-28(23-35)26-43-37-22-17-32(42)25-36(37)39(46)44-38(40(47)48)24-27-9-11-29(12-10-27)30-13-18-33(19-14-30)45(4)5/h6-23,25,38,43H,24,26H2,1-5H3,(H,44,46)(H,47,48)