benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H22N6O4S — CID 135056361

About benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 135056361) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 135056361
• Molecular Formula: C23H22N6O4S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.14
• IUPAC Name: benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@H]2SC1
• InChI: InChI=1S/C23H22N6O4S/c1-28-23(25-26-27-28)32-12-16-13-34-21-17(24)20(30)29(21)18(16)22(31)33-19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17,19,21H,12-13,24H2,1H3/t17-,21-/m1/s1
• InChIKey: GTECHNUBTGTMJR-DYESRHJHSA-N
• XLogP: 1.42
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 135056361) is benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GTECHNUBTGTMJR-DYESRHJHSA-N. The full InChI is InChI=1S/C23H22N6O4S/c1-28-23(25-26-27-28)32-12-16-13-34-21-17(24)20(30)29(21)18(16)22(31)33-19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17,19,21H,12-13,24H2,1H3/t17-,21-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 135056361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).