(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Systemtic Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Openeye Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate CAS Name: (4R,5S,6S)-3-[[(3S,5S)-5-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]-oxomethyl]-1-[(4-nitrophenyl)methoxy-oxomethyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Traditional Name: (4R,5S,6S)-3-[[(3S,5S)-5-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(4-nitrobenzyl)oxycarbonyl-pyrrolidin-3-yl]thio]-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (4-nitrobenzyl) ester Formula: C36H42N6O11S MolecularWeight: 766.81728

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(=O)N2C(=C1SC3CC(N(C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])C(=O)N5CCC(C5)N(C)C)C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-])C(C)O

Isomeric SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](N(C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])C(=O)N5CC[C@@H](C5)N(C)C)C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-])[C@@H](C)O

InChI

InChI=1S/C36H42N6O11S/c1-20-30-29(21(2)43)34(45)40(30)31(35(46)52-18-22-5-9-24(10-6-22)41(48)49)32(20)54-27-15-28(33(44)38-14-13-26(16-38)37(3)4)39(17-27)36(47)53-19-23-7-11-25(12-8-23)42(50)51/h5-12,20-21,26-30,43H,13-19H2,1-4H3/t20-,21-,26+,27+,28+,29-,30-/m1/s1