methyl (2S)-2-[(5-cyanobenzo[b][1]benzoxepin-2-yl)methyl-pentanoyl-amino]-3-methyl-butanoate

Systemtic Name: methyl (2S)-2-[(5-cyanobenzo[b][1]benzoxepin-2-yl)methyl-pentanoyl-amino]-3-methyl-butanoate Openeye Name: methyl (2S)-2-[(5-cyanobenzo[b][1]benzoxepin-2-yl)methyl-pentanoyl-amino]-3-methyl-butanoate CAS Name: (2S)-2-[(5-cyano-2-benzo[b][1]benzoxepinyl)methyl-(1-oxopentyl)amino]-3-methylbutanoic acid methyl ester IUPAC Name: methyl (2S)-2-[(5-cyanobenzo[b][1]benzoxepin-2-yl)methyl-pentanoylamino]-3-methylbutanoate Traditional Name: (2S)-2-[(5-cyanobenzo[b][1]benzoxepin-2-yl)methyl-valeryl-amino]-3-methyl-butyric acid methyl ester Formula: C27H30N2O4 MolecularWeight: 446.5381

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)N(CC1=CC2=C(C=C1)C(=CC3=CC=CC=C3O2)C#N)C(C(C)C)C(=O)OC

Isomeric SMILES

CCCCC(=O)N(CC1=CC2=C(C=C1)C(=CC3=CC=CC=C3O2)C#N)[C@@H](C(C)C)C(=O)OC

InChI

InChI=1S/C27H30N2O4/c1-5-6-11-25(30)29(26(18(2)3)27(31)32-4)17-19-12-13-22-21(16-28)15-20-9-7-8-10-23(20)33-24(22)14-19/h7-10,12-15,18,26H,5-6,11,17H2,1-4H3/t26-/m0/s1