(6R,7S)-7-[[(2R)-2-azaniumyl-2-phenyl-ethanoyl]amino]-3-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxidanylidene-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: (6R,7S)-7-[[(2R)-2-azaniumyl-2-phenyl-ethanoyl]amino]-3-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxidanylidene-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: (6R,7S)-7-[[(2R)-2-azaniumyl-2-phenyl-acetyl]amino]-3-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: (6R,7S)-7-[[(2R)-2-ammonio-1-oxo-2-phenylethyl]amino]-3-[[2-[(carbamimidoylthio)methyl]phenyl]thio]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: (6R,7S)-7-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-3-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: (6R,7S)-3-[[2-[(amidinothio)methyl]phenyl]thio]-7-[[(2R)-2-ammonio-2-phenyl-acetyl]amino]-8-keto-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C24H25N5O4S2 MolecularWeight: 511.6164

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=C(N2C1C(C2=O)NC(=O)C(C3=CC=CC=C3)[NH3+])C(=O)[O-])SC4=CC=CC=C4CSC(=N)N

Isomeric SMILES

C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)[NH3+])C(=O)[O-])SC4=CC=CC=C4CSC(=N)N

InChI

InChI=1S/C24H25N5O4S2/c25-18(13-6-2-1-3-7-13)21(30)28-19-15-10-11-17(20(23(32)33)29(15)22(19)31)35-16-9-5-4-8-14(16)12-34-24(26)27/h1-9,15,18-19H,10-12,25H2,(H3,26,27)(H,28,30)(H,32,33)/t15-,18-,19+/m1/s1