benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H24N6O5S — CID 56610087

About benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 56610087) has the molecular formula C24H24N6O5S and a molecular weight of 508.56 g/mol. Its IUPAC name is benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 56610087
• Molecular Formula: C24H24N6O5S
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.15
• IUPAC Name: benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@@]1(N)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(C)Sc3nn[nH]n3)COC21
• InChI: InChI=1S/C24H24N6O5S/c1-14(36-23-26-28-29-27-23)17-13-34-22-24(25,33-2)21(32)30(22)18(17)20(31)35-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,19,22H,13,25H2,1-2H3,(H,26,27,28,29)/t14?,22?,24-/m0/s1
• InChIKey: OTYKWHYCVCMCHC-HHTLOBCOSA-N
• XLogP: 1.77
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 56610087) is benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@@]1(N)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(C)Sc3nn[nH]n3)COC21.

What is the InChIKey of benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OTYKWHYCVCMCHC-HHTLOBCOSA-N. The full InChI is InChI=1S/C24H24N6O5S/c1-14(36-23-26-28-29-27-23)17-13-34-22-24(25,33-2)21(32)30(22)18(17)20(31)35-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,19,22H,13,25H2,1-2H3,(H,26,27,28,29)/t14?,22?,24-/m0/s1.

What are the key properties of benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 508.56 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (7R)-7-amino-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 56610087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).