heptyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoyl-amino]-3-methyl-butanoate

Systemtic Name: heptyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoyl-amino]-3-methyl-butanoate Openeye Name: heptyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoyl-amino]-3-methyl-butanoate CAS Name: (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(1-oxopentyl)amino]-3-methylbutanoic acid heptyl ester IUPAC Name: heptyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate Traditional Name: (2S)-2-[[4-(2-cyanophenyl)benzyl]-valeryl-amino]-3-methyl-butyric acid heptyl ester Formula: C31H42N2O3 MolecularWeight: 490.67678

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC(=O)C(C(C)C)N(CC1=CC=C(C=C1)C2=CC=CC=C2C#N)C(=O)CCCC

Isomeric SMILES

CCCCCCCOC(=O)[C@H](C(C)C)N(CC1=CC=C(C=C1)C2=CC=CC=C2C#N)C(=O)CCCC

InChI

InChI=1S/C31H42N2O3/c1-5-7-9-10-13-21-36-31(35)30(24(3)4)33(29(34)16-8-6-2)23-25-17-19-26(20-18-25)28-15-12-11-14-27(28)22-32/h11-12,14-15,17-20,24,30H,5-10,13,16,21,23H2,1-4H3/t30-/m0/s1