[(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C15H19N5O7S — CID 71724592

IUPAC[(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(C(=O)NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C15H19N5O7S/c16-12(9-4-2-1-3-5-9)14(22)18-17-13(21)11-7-6-10-8-19(11)15(23)20(10)27-28(24,25)26/h1-5,10-12H,6-8,16H2,(H,17,21)(H,18,22)(H,24,25,26)/t10-,11+,12?/m0/s1
InChIKeyUEAJZYDCWMMLNN-WIKAKEFZSA-N
MW413.41 g/mol
LogP-1.16
Rot. Bonds5

About [(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 71724592) has the molecular formula C15H19N5O7S and a molecular weight of 413.41 g/mol. Its IUPAC name is [(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID71724592
Molecular FormulaC15H19N5O7S
Molecular Weight413.41 g/mol
Exact Mass413.10
IUPAC Name[(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(C(=O)NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C15H19N5O7S/c16-12(9-4-2-1-3-5-9)14(22)18-17-13(21)11-7-6-10-8-19(11)15(23)20(10)27-28(24,25)26/h1-5,10-12H,6-8,16H2,(H,17,21)(H,18,22)(H,24,25,26)/t10-,11+,12?/m0/s1
InChIKeyUEAJZYDCWMMLNN-WIKAKEFZSA-N
XLogP-1.16
TPSA171.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-2-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427031
[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427804
[2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934784
[(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
[(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724634
[(2R,5S)-2-[[(1,1-dioxothiane-4-carbonyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724636
[(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90320659
[(2S,5R)-7-oxo-2-(phenacylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 149001630
[(2R,5R)-7-oxo-2-[(pyrrolidine-1-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141465927
[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724591
[(2S)-2-[(2,2-dimethylpropanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228549
[(2R,5S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86694032

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 71724592) is [(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(C(=O)NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1.
What is the InChIKey of [(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is UEAJZYDCWMMLNN-WIKAKEFZSA-N. The full InChI is InChI=1S/C15H19N5O7S/c16-12(9-4-2-1-3-5-9)14(22)18-17-13(21)11-7-6-10-8-19(11)15(23)20(10)27-28(24,25)26/h1-5,10-12H,6-8,16H2,(H,17,21)(H,18,22)(H,24,25,26)/t10-,11+,12?/m0/s1.
What are the key properties of [(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 413.41 g/mol, XLogP of -1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 71724592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).