[(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C16H22N6O7S — CID 159692929

About [(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 159692929) has the molecular formula C16H22N6O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is [(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 159692929
• Molecular Formula: C16H22N6O7S
• Molecular Weight: 442.45 g/mol
• Exact Mass: 442.13
• IUPAC Name: [(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1C[C@@H](n2ccnc2)CN1
• InChI: InChI=1S/C16H22N6O7S/c23-14(12-5-11(6-18-12)20-4-3-17-9-20)7-19-15(24)13-2-1-10-8-21(13)16(25)22(10)29-30(26,27)28/h3-4,9-13,18H,1-2,5-8H2,(H,19,24)(H,26,27,28)/t10-,11-,12+,13+/m1/s1
• InChIKey: MWQKKVALWQMDGJ-NDBYEHHHSA-N
• XLogP: -1.53
• TPSA: 163.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.45
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 159692929) is [(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1C[C@@H](n2ccnc2)CN1.

What is the InChIKey of [(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is MWQKKVALWQMDGJ-NDBYEHHHSA-N. The full InChI is InChI=1S/C16H22N6O7S/c23-14(12-5-11(6-18-12)20-4-3-17-9-20)7-19-15(24)13-2-1-10-8-21(13)16(25)22(10)29-30(26,27)28/h3-4,9-13,18H,1-2,5-8H2,(H,19,24)(H,26,27,28)/t10-,11-,12+,13+/m1/s1.

What are the key properties of [(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 442.45 g/mol, XLogP of -1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 159692929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).