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

C17H20F3N5O9S — CID 161344432

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

[(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid (PubChem CID 161344432) has the molecular formula C17H20F3N5O9S and a molecular weight of 527.43 g/mol. Its IUPAC name is [(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
• PubChem CID: 161344432
• Molecular Formula: C17H20F3N5O9S
• Molecular Weight: 527.43 g/mol
• Exact Mass: 527.09
• IUPAC Name: [(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
• SMILES: NC(C(=O)N(N)C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H19N5O7S.C2HF3O2/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;3-2(4,5)1(6)7/h1-5,10-12H,6-8,16-17H2,(H,24,25,26);(H,6,7)/t10-,11+,12?;/m1./s1
• InChIKey: VDFCEKSYVSGSMY-WCGHQRNMSA-N
• XLogP: -0.45
• TPSA: 213.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.43
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid (CID 161344432) is [(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid is NC(C(=O)N(N)C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of [(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?

The InChIKey is VDFCEKSYVSGSMY-WCGHQRNMSA-N. The full InChI is InChI=1S/C15H19N5O7S.C2HF3O2/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;3-2(4,5)1(6)7/h1-5,10-12H,6-8,16-17H2,(H,24,25,26);(H,6,7)/t10-,11+,12?;/m1./s1.

What are the key properties of [(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?

[(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid has a molecular weight of 527.43 g/mol, XLogP of -0.45, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161344432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).