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

C29H26N2O6S — CID 70492297

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

benzhydryl [(6S,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate (PubChem CID 70492297) has the molecular formula C29H26N2O6S and a molecular weight of 530.60 g/mol. Its IUPAC name is benzhydryl [(6S,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate.

Molecular Properties

• Compound Name: benzhydryl [(6S,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate
• PubChem CID: 70492297
• Molecular Formula: C29H26N2O6S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.15
• IUPAC Name: benzhydryl [(6S,7R)-3-(hydroxymethyl)-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(CO)CS[C@@H]12
• InChI: InChI=1S/C29H26N2O6S/c32-17-22-18-38-28-24(30-23(33)16-19-10-4-1-5-11-19)26(34)31(28)27(22)37-29(35)36-25(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,24-25,28,32H,16-18H2,(H,30,33)/t24-,28+/m1/s1
• InChIKey: XBRXJYLQAUYQEL-YWEHKCAJSA-N
• XLogP: 3.78
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzhydryl [(6S,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate (CID 70492297) is benzhydryl [(6S,7R)-3-(hydroxymethyl)-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 [(6S,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate?

The canonical SMILES for benzhydryl [(6S,7R)-3-(hydroxymethyl)-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(CO)CS[C@@H]12.

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

The InChIKey is XBRXJYLQAUYQEL-YWEHKCAJSA-N. The full InChI is InChI=1S/C29H26N2O6S/c32-17-22-18-38-28-24(30-23(33)16-19-10-4-1-5-11-19)26(34)31(28)27(22)37-29(35)36-25(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,24-25,28,32H,16-18H2,(H,30,33)/t24-,28+/m1/s1.

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

benzhydryl [(6S,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate has a molecular weight of 530.60 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl [(6S,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] carbonate is sourced from PubChem (CID 70492297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).