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

C32H26N4O4S2 — CID 139756706

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

benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139756706) has the molecular formula C32H26N4O4S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139756706
• Molecular Formula: C32H26N4O4S2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.14
• IUPAC Name: benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3ncccn3)CS[C@H]12
• InChI: InChI=1S/C32H26N4O4S2/c37-25(19-21-11-4-1-5-12-21)35-26-29(38)36-27(24(20-41-30(26)36)42-32-33-17-10-18-34-32)31(39)40-28(22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-18,26,28,30H,19-20H2,(H,35,37)/t26?,30-/m1/s1
• InChIKey: JSOXTKXOJUMUFD-NPRFROTHSA-N
• XLogP: 4.76
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139756706) is benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3ncccn3)CS[C@H]12.

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

The InChIKey is JSOXTKXOJUMUFD-NPRFROTHSA-N. The full InChI is InChI=1S/C32H26N4O4S2/c37-25(19-21-11-4-1-5-12-21)35-26-29(38)36-27(24(20-41-30(26)36)42-32-33-17-10-18-34-32)31(39)40-28(22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-18,26,28,30H,19-20H2,(H,35,37)/t26?,30-/m1/s1.

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

benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 594.72 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139756706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).