methyl (2S)-4-methylsulfanyl-2-[[4-[(1-pentylimidazol-4-yl)methylamino]-2-phenyl-phenyl]carbonylamino]butanoate

Systemtic Name: methyl (2S)-4-methylsulfanyl-2-[[4-[(1-pentylimidazol-4-yl)methylamino]-2-phenyl-phenyl]carbonylamino]butanoate Openeye Name: methyl (2S)-4-methylsulfanyl-2-[[4-[(1-pentylimidazol-4-yl)methylamino]-2-phenyl-benzoyl]amino]butanoate CAS Name: (2S)-4-(methylthio)-2-[[oxo-[4-[(1-pentyl-4-imidazolyl)methylamino]-2-phenylphenyl]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl (2S)-4-methylsulfanyl-2-[[4-[(1-pentylimidazol-4-yl)methylamino]-2-phenylbenzoyl]amino]butanoate Traditional Name: (2S)-2-[[4-[(1-amylimidazol-4-yl)methylamino]-2-phenyl-benzoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C28H36N4O3S MolecularWeight: 508.67544

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C=C(N=C1)CNC2=CC(=C(C=C2)C(=O)NC(CCSC)C(=O)OC)C3=CC=CC=C3

Isomeric SMILES

CCCCCN1C=C(N=C1)CNC2=CC(=C(C=C2)C(=O)N[C@@H](CCSC)C(=O)OC)C3=CC=CC=C3

InChI

InChI=1S/C28H36N4O3S/c1-4-5-9-15-32-19-23(30-20-32)18-29-22-12-13-24(25(17-22)21-10-7-6-8-11-21)27(33)31-26(14-16-36-3)28(34)35-2/h6-8,10-13,17,19-20,26,29H,4-5,9,14-16,18H2,1-3H3,(H,31,33)/t26-/m0/s1