(phenylmethyl) 2-[[2-bromanyl-4-(2-cyanophenyl)phenyl]methyl-pentanoyl-amino]-3-methyl-butanoate

Systemtic Name: (phenylmethyl) 2-[[2-bromanyl-4-(2-cyanophenyl)phenyl]methyl-pentanoyl-amino]-3-methyl-butanoate Openeye Name: benzyl 2-[[2-bromo-4-(2-cyanophenyl)phenyl]methyl-pentanoyl-amino]-3-methyl-butanoate CAS Name: 2-[[2-bromo-4-(2-cyanophenyl)phenyl]methyl-(1-oxopentyl)amino]-3-methylbutanoic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[[2-bromo-4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate Traditional Name: 2-[[2-bromo-4-(2-cyanophenyl)benzyl]-valeryl-amino]-3-methyl-butyric acid benzyl ester Formula: C31H33BrN2O3 MolecularWeight: 561.50932

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)N(CC1=C(C=C(C=C1)C2=CC=CC=C2C#N)Br)C(C(C)C)C(=O)OCC3=CC=CC=C3

Isomeric SMILES

CCCCC(=O)N(CC1=C(C=C(C=C1)C2=CC=CC=C2C#N)Br)C(C(C)C)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C31H33BrN2O3/c1-4-5-15-29(35)34(30(22(2)3)31(36)37-21-23-11-7-6-8-12-23)20-26-17-16-24(18-28(26)32)27-14-10-9-13-25(27)19-33/h6-14,16-18,22,30H,4-5,15,20-21H2,1-3H3