2-[[5-bromanyl-2-(3,3,5-trimethylhexanoylamino)phenyl]carbonylamino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

Systemtic Name: 2-[[5-bromanyl-2-(3,3,5-trimethylhexanoylamino)phenyl]carbonylamino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid Openeye Name: 2-[[5-bromo-2-(3,3,5-trimethylhexanoylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid CAS Name: 2-[[[5-bromo-2-[(3,3,5-trimethyl-1-oxohexyl)amino]phenyl]-oxomethyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid IUPAC Name: 2-[[5-bromo-2-(3,3,5-trimethylhexanoylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid Traditional Name: 2-[[5-bromo-2-(3,3,5-trimethylhexanoylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propionic acid Formula: C37H39BrN2O5 MolecularWeight: 671.61996

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C)(C)CC(=O)NC1=C(C=C(C=C1)Br)C(=O)NC(CC2=CC=C(C=C2)C3=CC=CC=C3OC4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC(C)CC(C)(C)CC(=O)NC1=C(C=C(C=C1)Br)C(=O)NC(CC2=CC=C(C=C2)C3=CC=CC=C3OC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C37H39BrN2O5/c1-24(2)22-37(3,4)23-34(41)39-31-19-18-27(38)21-30(31)35(42)40-32(36(43)44)20-25-14-16-26(17-15-25)29-12-8-9-13-33(29)45-28-10-6-5-7-11-28/h5-19,21,24,32H,20,22-23H2,1-4H3,(H,39,41)(H,40,42)(H,43,44)