[(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H19N9O7S — CID 151033242

About [(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 151033242) has the molecular formula C13H19N9O7S and a molecular weight of 445.42 g/mol. Its IUPAC name is [(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 151033242
• Molecular Formula: C13H19N9O7S
• Molecular Weight: 445.42 g/mol
• Exact Mass: 445.11
• IUPAC Name: [(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-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](n2ncnn2)CN1)C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C13H19N9O7S/c14-20(11(23)9-3-8(4-15-9)22-17-6-16-18-22)12(24)10-2-1-7-5-19(10)13(25)21(7)29-30(26,27)28/h6-10,15H,1-5,14H2,(H,26,27,28)/t7-,8+,9+,10+/m1/s1
• InChIKey: MAMXUABYGHDTFX-KATARQTJSA-N
• XLogP: -3.19
• TPSA: 206.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.42
LogP ≤ 5	-3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 [(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 151033242) is [(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-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 [(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-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](n2ncnn2)CN1)C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is MAMXUABYGHDTFX-KATARQTJSA-N. The full InChI is InChI=1S/C13H19N9O7S/c14-20(11(23)9-3-8(4-15-9)22-17-6-16-18-22)12(24)10-2-1-7-5-19(10)13(25)21(7)29-30(26,27)28/h6-10,15H,1-5,14H2,(H,26,27,28)/t7-,8+,9+,10+/m1/s1.

What are the key properties of [(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 445.42 g/mol, XLogP of -3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[amino-[(2S,4S)-4-(tetrazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 151033242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).