(6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C14H23N7O5S3 — CID 70608874

About (6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70608874) has the molecular formula C14H23N7O5S3 and a molecular weight of 465.58 g/mol. Its IUPAC name is (6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70608874
• Molecular Formula: C14H23N7O5S3
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.09
• IUPAC Name: (6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(C)(C)NS(=O)(=O)Cn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1
• InChI: InChI=1S/C14H23N7O5S3/c1-13(2,3)17-29(25,26)7-21-12(16-18-19-21)28-6-14(11(23)24)4-20-9(22)8(15)10(20)27-5-14/h8,10,17H,4-7,15H2,1-3H3,(H,23,24)/t8?,10-,14?/m1/s1
• InChIKey: VJRDMTVAGDZLPQ-MHMQJKDYSA-N
• XLogP: -1.25
• TPSA: 173.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70608874) is (6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(C)(C)NS(=O)(=O)Cn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1.

What is the InChIKey of (6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is VJRDMTVAGDZLPQ-MHMQJKDYSA-N. The full InChI is InChI=1S/C14H23N7O5S3/c1-13(2,3)17-29(25,26)7-21-12(16-18-19-21)28-6-14(11(23)24)4-20-9(22)8(15)10(20)27-5-14/h8,10,17H,4-7,15H2,1-3H3,(H,23,24)/t8?,10-,14?/m1/s1.

What are the key properties of (6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 465.58 g/mol, XLogP of -1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-3-[[1-(tert-butylsulfamoylmethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70608874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).