4-methylsulfanyl-2-[[5-[4-[[4-nitro-2-[[3-(phenylmethyl)imidazol-4-yl]methyl]phenyl]carbonylamino]phenyl]furan-2-yl]carbonylamino]butanoic acid

Systemtic Name: 4-methylsulfanyl-2-[[5-[4-[[4-nitro-2-[[3-(phenylmethyl)imidazol-4-yl]methyl]phenyl]carbonylamino]phenyl]furan-2-yl]carbonylamino]butanoic acid Openeye Name: 2-[[5-[4-[[2-[(3-benzylimidazol-4-yl)methyl]-4-nitro-benzoyl]amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 4-(methylthio)-2-[[[5-[4-[[[4-nitro-2-[[3-(phenylmethyl)-4-imidazolyl]methyl]phenyl]-oxomethyl]amino]phenyl]-2-furanyl]-oxomethyl]amino]butanoic acid IUPAC Name: 2-[[5-[4-[[2-[(3-benzylimidazol-4-yl)methyl]-4-nitrobenzoyl]amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[5-[4-[[2-[(3-benzylimidazol-4-yl)methyl]-4-nitro-benzoyl]amino]phenyl]-2-furoyl]amino]-4-(methylthio)butyric acid Formula: C34H31N5O7S MolecularWeight: 653.70424

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC(=O)C1=CC=C(O1)C2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])CC4=CN=CN4CC5=CC=CC=C5

Isomeric SMILES

CSCCC(C(=O)O)NC(=O)C1=CC=C(O1)C2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])CC4=CN=CN4CC5=CC=CC=C5

InChI

InChI=1S/C34H31N5O7S/c1-47-16-15-29(34(42)43)37-33(41)31-14-13-30(46-31)23-7-9-25(10-8-23)36-32(40)28-12-11-26(39(44)45)17-24(28)18-27-19-35-21-38(27)20-22-5-3-2-4-6-22/h2-14,17,19,21,29H,15-16,18,20H2,1H3,(H,36,40)(H,37,41)(H,42,43)