benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H31N3O6S2 — CID 10438638

About benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10438638) has the molecular formula C31H31N3O6S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10438638
• Molecular Formula: C31H31N3O6S2
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.17
• IUPAC Name: benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCN(C)C(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
• InChI: InChI=1S/C31H31N3O6S2/c1-3-33(2)31(38)39-18-22-19-42-29-25(32-24(35)17-23-15-10-16-41-23)28(36)34(29)26(22)30(37)40-27(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-16,25,27,29H,3,17-19H2,1-2H3,(H,32,35)/t25-,29-/m1/s1
• InChIKey: YNJUANYDECLLDY-VAVYLYDRSA-N
• XLogP: 4.37
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10438638) is benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCN(C)C(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YNJUANYDECLLDY-VAVYLYDRSA-N. The full InChI is InChI=1S/C31H31N3O6S2/c1-3-33(2)31(38)39-18-22-19-42-29-25(32-24(35)17-23-15-10-16-41-23)28(36)34(29)26(22)30(37)40-27(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-16,25,27,29H,3,17-19H2,1-2H3,(H,32,35)/t25-,29-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 605.74 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[[ethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10438638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).