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

C15H19N5O7S — CID 140934784

IUPAC[2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(C(=O)N(N)C(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C15H19N5O7S/c16-12(9-4-2-1-3-5-9)14(22)19(17)13(21)11-7-6-10-8-18(11)15(23)20(10)27-28(24,25)26/h1-5,10-12H,6-8,16-17H2,(H,24,25,26)
InChIKeyVNCKHAJWRBBLFY-UHFFFAOYSA-N
MW413.41 g/mol
LogP-1.08
Rot. Bonds5

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

[2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 140934784) has the molecular formula C15H19N5O7S and a molecular weight of 413.41 g/mol. Its IUPAC name is [2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID140934784
Molecular FormulaC15H19N5O7S
Molecular Weight413.41 g/mol
Exact Mass413.10
IUPAC Name[2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(C(=O)N(N)C(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C15H19N5O7S/c16-12(9-4-2-1-3-5-9)14(22)19(17)13(21)11-7-6-10-8-18(11)15(23)20(10)27-28(24,25)26/h1-5,10-12H,6-8,16-17H2,(H,24,25,26)
InChIKeyVNCKHAJWRBBLFY-UHFFFAOYSA-N
XLogP-1.08
TPSA176.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-[amino(benzoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221327
[(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-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221068
[(2S,5R)-2-[amino-(3-aminocyclobutanecarbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221216
[(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158863830
[(2S,5R)-2-[amino-(1-methylpyrrolidine-2-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 160892506
[(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221409
[(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141453292
[2-[amino-(1,1-dioxothian-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934817
[(2R,5R)-2-[amino-[(2S,4S)-4-(triazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 152528681
[(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
[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427804

Frequently Asked Questions

What is the IUPAC name of [2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 140934784) is [2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(C(=O)N(N)C(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1.
What is the InChIKey of [2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is VNCKHAJWRBBLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O7S/c16-12(9-4-2-1-3-5-9)14(22)19(17)13(21)11-7-6-10-8-18(11)15(23)20(10)27-28(24,25)26/h1-5,10-12H,6-8,16-17H2,(H,24,25,26).
What are the key properties of [2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[amino-(2-amino-2-phenylacetyl)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 -1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 140934784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).