[(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C21H22N4O7S — CID 166570989

IUPAC[(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(Nc1ccccc1)[C@H](NC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C21H22N4O7S/c26-19(17-12-11-16-13-24(17)21(28)25(16)32-33(29,30)31)23-18(14-7-3-1-4-8-14)20(27)22-15-9-5-2-6-10-15/h1-10,16-18H,11-13H2,(H,22,27)(H,23,26)(H,29,30,31)/t16?,17-,18+/m0/s1
InChIKeyLNQPGDGVUDAOKH-UQJFVLDMSA-N
MW474.50 g/mol
LogP1.49
Rot. Bonds7

About [(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 166570989) has the molecular formula C21H22N4O7S and a molecular weight of 474.50 g/mol. Its IUPAC name is [(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID166570989
Molecular FormulaC21H22N4O7S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name[(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(Nc1ccccc1)[C@H](NC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C21H22N4O7S/c26-19(17-12-11-16-13-24(17)21(28)25(16)32-33(29,30)31)23-18(14-7-3-1-4-8-14)20(27)22-15-9-5-2-6-10-15/h1-10,16-18H,11-13H2,(H,22,27)(H,23,26)(H,29,30,31)/t16?,17-,18+/m0/s1
InChIKeyLNQPGDGVUDAOKH-UQJFVLDMSA-N
XLogP1.49
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427804
[(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724592
[2-[(6-amino-2-pyridinyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 74943094
[(2S,5R)-7-oxo-2-(phenacylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 149001630
[2-(azetidin-3-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220079
[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724821
[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724591
[(2S,5R)-2-[amino(benzoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221327
[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772
[(2S,5R)-2-[(1-acetylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134260566
[(2R,5R)-7-oxo-2-[(pyrrolidine-1-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141465927
[(2S)-2-[(2,2-dimethylpropanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228549

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 166570989) is [(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(Nc1ccccc1)[C@H](NC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1.
What is the InChIKey of [(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is LNQPGDGVUDAOKH-UQJFVLDMSA-N. The full InChI is InChI=1S/C21H22N4O7S/c26-19(17-12-11-16-13-24(17)21(28)25(16)32-33(29,30)31)23-18(14-7-3-1-4-8-14)20(27)22-15-9-5-2-6-10-15/h1-10,16-18H,11-13H2,(H,22,27)(H,23,26)(H,29,30,31)/t16?,17-,18+/m0/s1.
What are the key properties of [(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 474.50 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 166570989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).