[(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C40H67N11O24S3 — CID 160519690

About [(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 160519690) has the molecular formula C40H67N11O24S3 and a molecular weight of 1182.23 g/mol. Its IUPAC name is [(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 160519690
• Molecular Formula: C40H67N11O24S3
• Molecular Weight: 1182.23 g/mol
• Exact Mass: 1181.35
• IUPAC Name: [(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: O=C(NOCCOC1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NOCCOC1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NOCCOC1CNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C15H25N3O8S.C13H22N4O8S.C12H20N4O8S/c19-14(16-25-9-8-24-12-4-2-1-3-5-12)13-7-6-11-10-17(13)15(20)18(11)26-27(21,22)23;18-12(15-24-6-5-23-10-3-4-14-7-10)11-2-1-9-8-16(11)13(19)17(9)25-26(20,21)22;17-11(14-23-4-3-22-9-5-13-6-9)10-2-1-8-7-15(10)12(18)16(8)24-25(19,20)21/h11-13H,1-10H2,(H,16,19)(H,21,22,23);9-11,14H,1-8H2,(H,15,18)(H,20,21,22);8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t11-,13+;9-,10?,11+;8-,10+/m111/s1
• InChIKey: QUCMZDSBFHPXTF-DLUFAHSMSA-N
• XLogP: -3.17
• TPSA: 428.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.23
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 160519690) is [(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOCCOC1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NOCCOC1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(NOCCOC1CNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is QUCMZDSBFHPXTF-DLUFAHSMSA-N. The full InChI is InChI=1S/C15H25N3O8S.C13H22N4O8S.C12H20N4O8S/c19-14(16-25-9-8-24-12-4-2-1-3-5-12)13-7-6-11-10-17(13)15(20)18(11)26-27(21,22)23;18-12(15-24-6-5-23-10-3-4-14-7-10)11-2-1-9-8-16(11)13(19)17(9)25-26(20,21)22;17-11(14-23-4-3-22-9-5-13-6-9)10-2-1-8-7-15(10)12(18)16(8)24-25(19,20)21/h11-13H,1-10H2,(H,16,19)(H,21,22,23);9-11,14H,1-8H2,(H,15,18)(H,20,21,22);8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t11-,13+;9-,10?,11+;8-,10+/m111/s1.

What are the key properties of [(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 1182.23 g/mol, XLogP of -3.17, 24 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 160519690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).