benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid

C33H38N2O7S2 — CID 88788808

About benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid

benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 88788808) has the molecular formula C33H38N2O7S2 and a molecular weight of 638.81 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid
• PubChem CID: 88788808
• Molecular Formula: C33H38N2O7S2
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.21
• IUPAC Name: benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid
• SMILES: CCCCCOCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C26H30N2O4S.C7H8O3S/c1-2-3-10-15-31-16-20-17-33-25-21(27)24(29)28(25)22(20)26(30)32-23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-6-2-4-7(5-3-6)11(8,9)10/h4-9,11-14,21,23,25H,2-3,10,15-17,27H2,1H3;2-5H,1H3,(H,8,9,10)/t21-,25-;/m1./s1
• InChIKey: CSPUUHNPFAFPTE-UPWLLONGSA-N
• XLogP: 5.26
• TPSA: 136.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid?

The IUPAC name of benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid (CID 88788808) is benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid.

What is the SMILES notation for benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid?

The canonical SMILES for benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid is CCCCCOCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid?

The InChIKey is CSPUUHNPFAFPTE-UPWLLONGSA-N. The full InChI is InChI=1S/C26H30N2O4S.C7H8O3S/c1-2-3-10-15-31-16-20-17-33-25-21(27)24(29)28(25)22(20)26(30)32-23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-6-2-4-7(5-3-6)11(8,9)10/h4-9,11-14,21,23,25H,2-3,10,15-17,27H2,1H3;2-5H,1H3,(H,8,9,10)/t21-,25-;/m1./s1.

What are the key properties of benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid?

benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 638.81 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88788808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).