benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H30N2O5S — CID 54010564

About benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54010564) has the molecular formula C33H30N2O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54010564
• Molecular Formula: C33H30N2O5S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.19
• IUPAC Name: benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C3=CCCCO3)CS[C@H]12
• InChI: InChI=1S/C33H30N2O5S/c36-27(20-22-12-4-1-5-13-22)34-28-31(37)35-29(25(21-41-32(28)35)26-18-10-11-19-39-26)33(38)40-30(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-18,28,30,32H,10-11,19-21H2,(H,34,36)/t28-,32-/m1/s1
• InChIKey: KSAXPKNGQHZJNN-AKGWNBJDSA-N
• XLogP: 4.91
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54010564) is benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C3=CCCCO3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KSAXPKNGQHZJNN-AKGWNBJDSA-N. The full InChI is InChI=1S/C33H30N2O5S/c36-27(20-22-12-4-1-5-13-22)34-28-31(37)35-29(25(21-41-32(28)35)26-18-10-11-19-39-26)33(38)40-30(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-18,28,30,32H,10-11,19-21H2,(H,34,36)/t28-,32-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 566.68 g/mol, XLogP of 4.91, 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-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54010564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).