2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid

C12H16N8O9S — CID 135344195

About 2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid

2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid (PubChem CID 135344195) has the molecular formula C12H16N8O9S and a molecular weight of 448.37 g/mol. Its IUPAC name is 2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid
• PubChem CID: 135344195
• Molecular Formula: C12H16N8O9S
• Molecular Weight: 448.37 g/mol
• Exact Mass: 448.08
• IUPAC Name: 2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid
• SMILES: O=C(O)Cc1nnn(CC(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)n1
• InChI: InChI=1S/C12H16N8O9S/c21-9(5-19-16-8(13-17-19)3-10(22)23)14-15-11(24)7-2-1-6-4-18(7)12(25)20(6)29-30(26,27)28/h6-7H,1-5H2,(H,14,21)(H,15,24)(H,22,23)(H,26,27,28)/t6-,7+/m1/s1
• InChIKey: PKSBUXIWXANBJJ-RQJHMYQMSA-N
• XLogP: -3.55
• TPSA: 226.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.37
LogP ≤ 5	-3.55
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 2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid?

The IUPAC name of 2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid (CID 135344195) is 2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid?

The canonical SMILES for 2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid is O=C(O)Cc1nnn(CC(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)n1.

What is the InChIKey of 2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid?

The InChIKey is PKSBUXIWXANBJJ-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H16N8O9S/c21-9(5-19-16-8(13-17-19)3-10(22)23)14-15-11(24)7-2-1-6-4-18(7)12(25)20(6)29-30(26,27)28/h6-7H,1-5H2,(H,14,21)(H,15,24)(H,22,23)(H,26,27,28)/t6-,7+/m1/s1.

What are the key properties of 2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid?

2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid has a molecular weight of 448.37 g/mol, XLogP of -3.55, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]tetrazol-5-yl]acetic acid is sourced from PubChem (CID 135344195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).