(2S)-4-methylsulfanyl-2-[[4-[(3-pentylimidazol-4-yl)methylamino]-2-phenyl-phenyl]carbonylamino]butanoic acid

Systemtic Name: (2S)-4-methylsulfanyl-2-[[4-[(3-pentylimidazol-4-yl)methylamino]-2-phenyl-phenyl]carbonylamino]butanoic acid Openeye Name: (2S)-4-methylsulfanyl-2-[[4-[(3-pentylimidazol-4-yl)methylamino]-2-phenyl-benzoyl]amino]butanoic acid CAS Name: (2S)-4-(methylthio)-2-[[oxo-[4-[(3-pentyl-4-imidazolyl)methylamino]-2-phenylphenyl]methyl]amino]butanoic acid IUPAC Name: (2S)-4-methylsulfanyl-2-[[4-[(3-pentylimidazol-4-yl)methylamino]-2-phenylbenzoyl]amino]butanoic acid Traditional Name: (2S)-2-[[4-[(3-amylimidazol-4-yl)methylamino]-2-phenyl-benzoyl]amino]-4-(methylthio)butyric acid Formula: C27H34N4O3S MolecularWeight: 494.64886

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C=NC=C1CNC2=CC(=C(C=C2)C(=O)NC(CCSC)C(=O)O)C3=CC=CC=C3

Isomeric SMILES

CCCCCN1C=NC=C1CNC2=CC(=C(C=C2)C(=O)N[C@@H](CCSC)C(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C27H34N4O3S/c1-3-4-8-14-31-19-28-17-22(31)18-29-21-11-12-23(24(16-21)20-9-6-5-7-10-20)26(32)30-25(27(33)34)13-15-35-2/h5-7,9-12,16-17,19,25,29H,3-4,8,13-15,18H2,1-2H3,(H,30,32)(H,33,34)/t25-/m0/s1