[(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C15H21N7O7S — CID 129228097

IUPAC[(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O)C1C[C@@H](n2cccn2)CN1
InChIInChI=1S/C15H21N7O7S/c23-13(11-6-10(7-16-11)21-5-1-4-17-21)18-19-14(24)12-3-2-9-8-20(12)15(25)22(9)29-30(26,27)28/h1,4-5,9-12,16H,2-3,6-8H2,(H,18,23)(H,19,24)(H,26,27,28)/t9?,10-,11?,12+/m1/s1
InChIKeyVLNJEAXAIQAUCI-RSJDFQLWSA-N
MW443.44 g/mol
LogP-2.06
Rot. Bonds5

About [(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 129228097) has the molecular formula C15H21N7O7S and a molecular weight of 443.44 g/mol. Its IUPAC name is [(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID129228097
Molecular FormulaC15H21N7O7S
Molecular Weight443.44 g/mol
Exact Mass443.12
IUPAC Name[(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O)C1C[C@@H](n2cccn2)CN1
InChIInChI=1S/C15H21N7O7S/c23-13(11-6-10(7-16-11)21-5-1-4-17-21)18-19-14(24)12-3-2-9-8-20(12)15(25)22(9)29-30(26,27)28/h1,4-5,9-12,16H,2-3,6-8H2,(H,18,23)(H,19,24)(H,26,27,28)/t9?,10-,11?,12+/m1/s1
InChIKeyVLNJEAXAIQAUCI-RSJDFQLWSA-N
XLogP-2.06
TPSA175.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 129228097) is [(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NNC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O)C1C[C@@H](n2cccn2)CN1.
What is the InChIKey of [(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is VLNJEAXAIQAUCI-RSJDFQLWSA-N. The full InChI is InChI=1S/C15H21N7O7S/c23-13(11-6-10(7-16-11)21-5-1-4-17-21)18-19-14(24)12-3-2-9-8-20(12)15(25)22(9)29-30(26,27)28/h1,4-5,9-12,16H,2-3,6-8H2,(H,18,23)(H,19,24)(H,26,27,28)/t9?,10-,11?,12+/m1/s1.
What are the key properties of [(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 443.44 g/mol, XLogP of -2.06, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 129228097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).