[(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate

C28H45N9O17S2 — CID 158528026

About [(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate

[(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate (PubChem CID 158528026) has the molecular formula C28H45N9O17S2 and a molecular weight of 843.85 g/mol. Its IUPAC name is [(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate
• PubChem CID: 158528026
• Molecular Formula: C28H45N9O17S2
• Molecular Weight: 843.85 g/mol
• Exact Mass: 843.24
• IUPAC Name: [(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate
• SMILES: CN(C)C(=O)C1CCC(ONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CN1.COC(=O)C1CC(ONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CN1
• InChI: InChI=1S/C15H25N5O8S.C13H20N4O9S/c1-18(2)14(22)11-5-4-10(7-16-11)27-17-13(21)12-6-3-9-8-19(12)15(23)20(9)28-29(24,25)26;1-24-12(19)9-4-8(5-14-9)25-15-11(18)10-3-2-7-6-16(10)13(20)17(7)26-27(21,22)23/h9-12,16H,3-8H2,1-2H3,(H,17,21)(H,24,25,26);7-10,14H,2-6H2,1H3,(H,15,18)(H,21,22,23)/t9-,10?,11?,12+;7-,8?,9?,10+/m11/s1
• InChIKey: HNAGCDHRNFTXHD-DFEKSBHISA-N
• XLogP: -3.81
• TPSA: 321.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.85
LogP ≤ 5	-3.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate?

The IUPAC name of [(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate (CID 158528026) is [(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate.

What is the SMILES notation for [(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate?

The canonical SMILES for [(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate is CN(C)C(=O)C1CCC(ONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CN1.COC(=O)C1CC(ONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CN1.

What is the InChIKey of [(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate?

The InChIKey is HNAGCDHRNFTXHD-DFEKSBHISA-N. The full InChI is InChI=1S/C15H25N5O8S.C13H20N4O9S/c1-18(2)14(22)11-5-4-10(7-16-11)27-17-13(21)12-6-3-9-8-19(12)15(23)20(9)28-29(24,25)26;1-24-12(19)9-4-8(5-14-9)25-15-11(18)10-3-2-7-6-16(10)13(20)17(7)26-27(21,22)23/h9-12,16H,3-8H2,1-2H3,(H,17,21)(H,24,25,26);7-10,14H,2-6H2,1H3,(H,15,18)(H,21,22,23)/t9-,10?,11?,12+;7-,8?,9?,10+/m11/s1.

What are the key properties of [(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate?

[(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate has a molecular weight of 843.85 g/mol, XLogP of -3.81, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[[6-(dimethylcarbamoyl)piperidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;methyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 158528026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).