sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride

C81H84ClN11NaO27S3- — CID 161029448

About sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride

sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride (PubChem CID 161029448) has the molecular formula C81H84ClN11NaO27S3- and a molecular weight of 1798.26 g/mol. Its IUPAC name is sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride.

Molecular Properties

• Compound Name: sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride
• PubChem CID: 161029448
• Molecular Formula: C81H84ClN11NaO27S3-
• Molecular Weight: 1798.26 g/mol
• Exact Mass: 1796.43
• IUPAC Name: sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride
• SMILES: CC1=C(C(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12.O=C(O)c1cccc(NC(=O)[C@@H]2C[C@H](S)C[NH2+]2)c1.[Cl-].[Na+]
• InChI: InChI=1S/C29H28N4O10S.C22H25N3O7S.C18H18N2O7.C12H14N2O3S.ClH.Na/c1-13-22-21(14(2)34)26(36)32(22)23(29(40)43-28(39)15-6-8-18(9-7-15)33(41)42)24(13)44-19-11-20(30-12-19)25(35)31-17-5-3-4-16(10-17)27(37)38;1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;1-8-9(2)15(19-14(8)13(10(3)21)16(19)22)18(24)27-17(23)11-4-6-12(7-5-11)20(25)26;15-11(10-5-9(18)6-13-10)14-8-3-1-2-7(4-8)12(16)17;;/h3-10,13-14,19-22,30,34H,11-12H2,1-2H3,(H,31,35)(H,37,38);3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);4-8,10,13-14,21H,1-3H3;1-4,9-10,13,18H,5-6H2,(H,14,15)(H,16,17);1H;/q;;;;;+1/p-2/t13-,14-,19+,20+,21-,22-;9-,10-,13+,14+,15-,16-;8-,10+,13+,14+;9-,10-;;/m1100../s1
• InChIKey: UESCNEBHJABIBU-SKSRNYBUSA-L
• XLogP: -6.57
• TPSA: 584.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.26
LogP ≤ 5	-6.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride?

The IUPAC name of sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride (CID 161029448) is sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride.

What is the SMILES notation for sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride?

The canonical SMILES for sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride is CC1=C(C(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12.O=C(O)c1cccc(NC(=O)[C@@H]2C[C@H](S)C[NH2+]2)c1.[Cl-].[Na+].

What is the InChIKey of sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride?

The InChIKey is UESCNEBHJABIBU-SKSRNYBUSA-L. The full InChI is InChI=1S/C29H28N4O10S.C22H25N3O7S.C18H18N2O7.C12H14N2O3S.ClH.Na/c1-13-22-21(14(2)34)26(36)32(22)23(29(40)43-28(39)15-6-8-18(9-7-15)33(41)42)24(13)44-19-11-20(30-12-19)25(35)31-17-5-3-4-16(10-17)27(37)38;1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;1-8-9(2)15(19-14(8)13(10(3)21)16(19)22)18(24)27-17(23)11-4-6-12(7-5-11)20(25)26;15-11(10-5-9(18)6-13-10)14-8-3-1-2-7(4-8)12(16)17;;/h3-10,13-14,19-22,30,34H,11-12H2,1-2H3,(H,31,35)(H,37,38);3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);4-8,10,13-14,21H,1-3H3;1-4,9-10,13,18H,5-6H2,(H,14,15)(H,16,17);1H;/q;;;;;+1/p-2/t13-,14-,19+,20+,21-,22-;9-,10-,13+,14+,15-,16-;8-,10+,13+,14+;9-,10-;;/m1100../s1.

What are the key properties of sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride?

sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride has a molecular weight of 1798.26 g/mol, XLogP of -6.57, 23 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride is sourced from PubChem (CID 161029448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).