[(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

C14H20N8O7S — CID 152528681

About [(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

[(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 (PubChem CID 152528681) has the molecular formula C14H20N8O7S and a molecular weight of 444.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 152528681
• Molecular Formula: C14H20N8O7S
• Molecular Weight: 444.43 g/mol
• Exact Mass: 444.12
• IUPAC Name: [(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
• SMILES: NN(C(=O)[C@@H]1C[C@H](n2nccn2)CN1)C(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C14H20N8O7S/c15-20(12(23)10-5-9(6-16-10)22-17-3-4-18-22)13(24)11-2-1-8-7-19(11)14(25)21(8)29-30(26,27)28/h3-4,8-11,16H,1-2,5-7,15H2,(H,26,27,28)/t8-,9+,10+,11-/m1/s1
• InChIKey: YJBMXKFTVJOXQD-VPOLOUISSA-N
• XLogP: -2.59
• TPSA: 193.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.43
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is NN(C(=O)[C@@H]1C[C@H](n2nccn2)CN1)C(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [(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?

The InChIKey is YJBMXKFTVJOXQD-VPOLOUISSA-N. The full InChI is InChI=1S/C14H20N8O7S/c15-20(12(23)10-5-9(6-16-10)22-17-3-4-18-22)13(24)11-2-1-8-7-19(11)14(25)21(8)29-30(26,27)28/h3-4,8-11,16H,1-2,5-7,15H2,(H,26,27,28)/t8-,9+,10+,11-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 444.43 g/mol, XLogP of -2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 152528681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).