(2S)-2-[[4-[(1-hexylimidazol-4-yl)methylamino]-2-phenyl-phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: (2S)-2-[[4-[(1-hexylimidazol-4-yl)methylamino]-2-phenyl-phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: (2S)-2-[[4-[(1-hexylimidazol-4-yl)methylamino]-2-phenyl-benzoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: (2S)-2-[[[4-[(1-hexyl-4-imidazolyl)methylamino]-2-phenylphenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: (2S)-2-[[4-[(1-hexylimidazol-4-yl)methylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: (2S)-2-[[4-[(1-hexylimidazol-4-yl)methylamino]-2-phenyl-benzoyl]amino]-4-(methylthio)butyric acid Formula: C28H36N4O3S MolecularWeight: 508.67544

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C=C(N=C1)CNC2=CC(=C(C=C2)C(=O)NC(CCSC)C(=O)O)C3=CC=CC=C3

Isomeric SMILES

CCCCCCN1C=C(N=C1)CNC2=CC(=C(C=C2)C(=O)N[C@@H](CCSC)C(=O)O)C3=CC=CC=C3

InChI

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