(2S)-2-[[7-(4-tert-butylphenoxy)isoquinolin-3-yl]carbonylamino]-3-(4-phenylphenyl)propanoic acid

Systemtic Name: (2S)-2-[[7-(4-tert-butylphenoxy)isoquinolin-3-yl]carbonylamino]-3-(4-phenylphenyl)propanoic acid Openeye Name: (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid CAS Name: (2S)-2-[[[7-(4-tert-butylphenoxy)-3-isoquinolinyl]-oxomethyl]amino]-3-(4-phenylphenyl)propanoic acid IUPAC Name: (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid Traditional Name: (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propionic acid Formula: C35H32N2O4 MolecularWeight: 544.63958

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)OC2=CC3=CN=C(C=C3C=C2)C(=O)NC(CC4=CC=C(C=C4)C5=CC=CC=C5)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)OC2=CC3=CN=C(C=C3C=C2)C(=O)N[C@@H](CC4=CC=C(C=C4)C5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C35H32N2O4/c1-35(2,3)28-14-17-29(18-15-28)41-30-16-13-26-21-31(36-22-27(26)20-30)33(38)37-32(34(39)40)19-23-9-11-25(12-10-23)24-7-5-4-6-8-24/h4-18,20-22,32H,19H2,1-3H3,(H,37,38)(H,39,40)/t32-/m0/s1