benzhydryl (6R,7R)-3-(iodomethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H26INO4S — CID 158350547

About benzhydryl (6R,7R)-3-(iodomethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-(iodomethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 158350547) has the molecular formula C30H26INO4S and a molecular weight of 623.51 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(iodomethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-(iodomethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 158350547
• Molecular Formula: C30H26INO4S
• Molecular Weight: 623.51 g/mol
• Exact Mass: 623.06
• IUPAC Name: benzhydryl (6R,7R)-3-(iodomethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1ccccc1)C[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CI)CS[C@H]12
• InChI: InChI=1S/C30H26INO4S/c31-18-23-19-37-29-25(17-24(33)16-20-10-4-1-5-11-20)28(34)32(29)26(23)30(35)36-27(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,25,27,29H,16-19H2/t25-,29-/m1/s1
• InChIKey: GSGKCXZXOBWEAH-VAVYLYDRSA-N
• XLogP: 5.74
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.51
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R,7R)-3-(iodomethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 158350547) is benzhydryl (6R,7R)-3-(iodomethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7R)-3-(iodomethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccccc1)C[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CI)CS[C@H]12.

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

The InChIKey is GSGKCXZXOBWEAH-VAVYLYDRSA-N. The full InChI is InChI=1S/C30H26INO4S/c31-18-23-19-37-29-25(17-24(33)16-20-10-4-1-5-11-20)28(34)32(29)26(23)30(35)36-27(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,25,27,29H,16-19H2/t25-,29-/m1/s1.

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

benzhydryl (6R,7R)-3-(iodomethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 623.51 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-(iodomethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 158350547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).