benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C36H30ClN3O6S — CID 70490052

About benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 70490052) has the molecular formula C36H30ClN3O6S and a molecular weight of 668.17 g/mol. Its IUPAC name is benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 70490052
• Molecular Formula: C36H30ClN3O6S
• Molecular Weight: 668.17 g/mol
• Exact Mass: 667.15
• IUPAC Name: benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(COC(=O)Nc3cccc(Cl)c3)=CS[C@H]12
• InChI: InChI=1S/C36H30ClN3O6S/c37-27-17-10-18-28(20-27)38-36(44)45-21-26-22-47-34-30(39-29(41)19-23-11-4-1-5-12-23)33(42)40(34)31(26)35(43)46-32(24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-18,20,22,30-32,34H,19,21H2,(H,38,44)(H,39,41)/t30?,31?,34-/m1/s1
• InChIKey: BCBINSHFSKGXST-QYCBXUJASA-N
• XLogP: 6.12
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.17
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 70490052) is benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(COC(=O)Nc3cccc(Cl)c3)=CS[C@H]12.

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

The InChIKey is BCBINSHFSKGXST-QYCBXUJASA-N. The full InChI is InChI=1S/C36H30ClN3O6S/c37-27-17-10-18-28(20-27)38-36(44)45-21-26-22-47-34-30(39-29(41)19-23-11-4-1-5-12-23)33(42)40(34)31(26)35(43)46-32(24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-18,20,22,30-32,34H,19,21H2,(H,38,44)(H,39,41)/t30?,31?,34-/m1/s1.

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

benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 668.17 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 70490052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).