benzhydryl (6R,7R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H27Cl2N5O5S4 — CID 11479767

About benzhydryl (6R,7R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11479767) has the molecular formula C33H27Cl2N5O5S4 and a molecular weight of 772.78 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 11479767
• Molecular Formula: C33H27Cl2N5O5S4
• Molecular Weight: 772.78 g/mol
• Exact Mass: 771.03
• IUPAC Name: benzhydryl (6R,7R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(SCSC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc(=O)[nH]1
• InChI: InChI=1S/C33H27Cl2N5O5S4/c34-20-11-12-21(35)22(13-20)46-16-25(42)37-27-30(43)40-28(23(15-47-31(27)40)48-17-49-26-14-24(41)38-33(36)39-26)32(44)45-29(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,27,29,31H,15-17H2,(H,37,42)(H3,36,38,39,41)/t27-,31-/m1/s1
• InChIKey: TUVJRHINKKBZIN-DLFZDVPBSA-N
• XLogP: 6.18
• TPSA: 147.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.78
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R,7R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11479767) is benzhydryl (6R,7R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(SCSC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc(=O)[nH]1.

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

The InChIKey is TUVJRHINKKBZIN-DLFZDVPBSA-N. The full InChI is InChI=1S/C33H27Cl2N5O5S4/c34-20-11-12-21(35)22(13-20)46-16-25(42)37-27-30(43)40-28(23(15-47-31(27)40)48-17-49-26-14-24(41)38-33(36)39-26)32(44)45-29(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,27,29,31H,15-17H2,(H,37,42)(H3,36,38,39,41)/t27-,31-/m1/s1.

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

benzhydryl (6R,7R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 772.78 g/mol, XLogP of 6.18, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11479767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).