(2S,5R,6R)-6-[[2-[[4-(ethylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxidanylidene-butanoyl]amino]-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Systemtic Name: (2S,5R,6R)-6-[[2-[[4-(ethylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxidanylidene-butanoyl]amino]-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Openeye Name: (2S,5R,6R)-6-[[2-[[4-(ethylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxo-butanoyl]amino]-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CAS Name: (2S,5R,6R)-6-[[2-[[4-(ethylamino)-2-[[(2-nitrophenyl)thio]amino]-1,4-dioxobutyl]amino]-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name: (2S,5R,6R)-6-[[2-[[4-(ethylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Traditional Name: (2S,5R,6R)-6-[[2-[[4-(ethylamino)-4-keto-2-[[(2-nitrophenyl)thio]amino]butanoyl]amino]-2-phenyl-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Formula: C28H32N6O8S2 MolecularWeight: 644.71908

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)CC(C(=O)NC(C1=CC=CC=C1)C(=O)NC2C3N(C2=O)C(C(S3)(C)C)C(=O)O)NSC4=CC=CC=C4[N+](=O)[O-]

Isomeric SMILES

CCNC(=O)CC(C(=O)NC(C1=CC=CC=C1)C(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)NSC4=CC=CC=C4[N+](=O)[O-]

InChI

InChI=1S/C28H32N6O8S2/c1-4-29-19(35)14-16(32-44-18-13-9-8-12-17(18)34(41)42)23(36)30-20(15-10-6-5-7-11-15)24(37)31-21-25(38)33-22(27(39)40)28(2,3)43-26(21)33/h5-13,16,20-22,26,32H,4,14H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)(H,39,40)/t16?,20?,21-,22+,26-/m1/s1