benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C31H30N2O7S2 — CID 22798646

About benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 22798646) has the molecular formula C31H30N2O7S2 and a molecular weight of 606.72 g/mol. Its IUPAC name is benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 22798646
• Molecular Formula: C31H30N2O7S2
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.15
• IUPAC Name: benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CC(O)CC(=O)OCC1=CS[C@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H30N2O7S2/c1-19(34)15-25(36)39-17-22-18-42-30-26(32-24(35)16-23-13-8-14-41-23)29(37)33(30)27(22)31(38)40-28(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,18-19,26-28,30,34H,15-17H2,1H3,(H,32,35)/t19?,26?,27?,30-/m0/s1
• InChIKey: TZCYHGNGYPKDLP-HTKFMOCSSA-N
• XLogP: 3.59
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 22798646) is benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CC(O)CC(=O)OCC1=CS[C@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is TZCYHGNGYPKDLP-HTKFMOCSSA-N. The full InChI is InChI=1S/C31H30N2O7S2/c1-19(34)15-25(36)39-17-22-18-42-30-26(32-24(35)16-23-13-8-14-41-23)29(37)33(30)27(22)31(38)40-28(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,18-19,26-28,30,34H,15-17H2,1H3,(H,32,35)/t19?,26?,27?,30-/m0/s1.

What are the key properties of benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 606.72 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 22798646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).