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

C14H21N9O7S — CID 137407579

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

[(2S,5R)-2-[[[(2S,4S)-4-(5-methyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 137407579) has the molecular formula C14H21N9O7S and a molecular weight of 459.45 g/mol. Its IUPAC name is [(2S,5R)-2-[[[(2S,4S)-4-(5-methyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[[[(2S,4S)-4-(5-methyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 137407579
• Molecular Formula: C14H21N9O7S
• Molecular Weight: 459.45 g/mol
• Exact Mass: 459.13
• IUPAC Name: [(2S,5R)-2-[[[(2S,4S)-4-(5-methyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: Cc1nnn([C@@H]2CN[C@H](C(=O)NNC(=O)[C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)O)C2)n1
• InChI: InChI=1S/C14H21N9O7S/c1-7-16-20-23(19-7)9-4-10(15-5-9)12(24)17-18-13(25)11-3-2-8-6-21(11)14(26)22(8)30-31(27,28)29/h8-11,15H,2-6H2,1H3,(H,17,24)(H,18,25)(H,27,28,29)/t8-,9+,10+,11+/m1/s1
• InChIKey: KTAITTXOPSJPLN-RCWTZXSCSA-N
• XLogP: -2.97
• TPSA: 200.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.45
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[[[(2S,4S)-4-(5-methyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-2-[[[(2S,4S)-4-(5-methyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 137407579) is [(2S,5R)-2-[[[(2S,4S)-4-(5-methyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

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

The canonical SMILES for [(2S,5R)-2-[[[(2S,4S)-4-(5-methyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is Cc1nnn([C@@H]2CN[C@H](C(=O)NNC(=O)[C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)O)C2)n1.

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

The InChIKey is KTAITTXOPSJPLN-RCWTZXSCSA-N. The full InChI is InChI=1S/C14H21N9O7S/c1-7-16-20-23(19-7)9-4-10(15-5-9)12(24)17-18-13(25)11-3-2-8-6-21(11)14(26)22(8)30-31(27,28)29/h8-11,15H,2-6H2,1H3,(H,17,24)(H,18,25)(H,27,28,29)/t8-,9+,10+,11+/m1/s1.

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

[(2S,5R)-2-[[[(2S,4S)-4-(5-methyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 459.45 g/mol, XLogP of -2.97, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[[[(2S,4S)-4-(5-methyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 137407579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).