tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H25N7O6S3 — CID 70600107

About tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70600107) has the molecular formula C16H25N7O6S3 and a molecular weight of 507.62 g/mol. Its IUPAC name is tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70600107
• Molecular Formula: C16H25N7O6S3
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.10
• IUPAC Name: tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@@]1(N)C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nnnn3CCS(N)(=O)=O)CS[C@@H]21
• InChI: InChI=1S/C16H25N7O6S3/c1-15(2,3)29-11(24)10-9(7-30-13-16(17,28-4)12(25)23(10)13)8-31-14-19-20-21-22(14)5-6-32(18,26)27/h13H,5-8,17H2,1-4H3,(H2,18,26,27)/t13-,16+/m1/s1
• InChIKey: UNSAPMLCWJNKFH-CJNGLKHVSA-N
• XLogP: -1.13
• TPSA: 185.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70600107) is tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@@]1(N)C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nnnn3CCS(N)(=O)=O)CS[C@@H]21.

What is the InChIKey of tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UNSAPMLCWJNKFH-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H25N7O6S3/c1-15(2,3)29-11(24)10-9(7-30-13-16(17,28-4)12(25)23(10)13)8-31-14-19-20-21-22(14)5-6-32(18,26)27/h13H,5-8,17H2,1-4H3,(H2,18,26,27)/t13-,16+/m1/s1.

What are the key properties of tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 507.62 g/mol, XLogP of -1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70600107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).