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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)N(CC1=CC=CC=C1)C(C(C)C)C(=O)OCC2=C(C(=C(C=C2)C3=CC=CC=C3)C#N)Br

Isomeric SMILES

CCCCC(=O)N(CC1=CC=CC=C1)C(C(C)C)C(=O)OCC2=C(C(=C(C=C2)C3=CC=CC=C3)C#N)Br

InChI

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