benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate

C29H25ClN2O5S — CID 67845322

About benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate

benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate (PubChem CID 67845322) has the molecular formula C29H25ClN2O5S and a molecular weight of 549.05 g/mol. Its IUPAC name is benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate.

Molecular Properties

• Compound Name: benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate
• PubChem CID: 67845322
• Molecular Formula: C29H25ClN2O5S
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.12
• IUPAC Name: benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(OC(=O)OC(c3ccccc3)c3ccccc3)=C(CCl)CS[C@H]12
• InChI: InChI=1S/C29H25ClN2O5S/c30-17-22-18-38-28-24(31-23(33)16-19-10-4-1-5-11-19)26(34)32(28)27(22)37-29(35)36-25(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,24-25,28H,16-18H2,(H,31,33)/t24-,28-/m1/s1
• InChIKey: ZLCPNFSWLWWTMF-UFHPHHKVSA-N
• XLogP: 5.02
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate?

The IUPAC name of benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate (CID 67845322) is benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate.

What is the SMILES notation for benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate?

The canonical SMILES for benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(OC(=O)OC(c3ccccc3)c3ccccc3)=C(CCl)CS[C@H]12.

What is the InChIKey of benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate?

The InChIKey is ZLCPNFSWLWWTMF-UFHPHHKVSA-N. The full InChI is InChI=1S/C29H25ClN2O5S/c30-17-22-18-38-28-24(31-23(33)16-19-10-4-1-5-11-19)26(34)32(28)27(22)37-29(35)36-25(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,24-25,28H,16-18H2,(H,31,33)/t24-,28-/m1/s1.

What are the key properties of benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate?

benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate has a molecular weight of 549.05 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl [(6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate is sourced from PubChem (CID 67845322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).