decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C27H38N2O6S — CID 160871863

About decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 160871863) has the molecular formula C27H38N2O6S and a molecular weight of 518.68 g/mol. Its IUPAC name is decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 160871863
• Molecular Formula: C27H38N2O6S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.25
• IUPAC Name: decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCCCCCCCCC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C
• InChI: InChI=1S/C27H38N2O6S/c1-4-5-6-7-8-9-13-16-21(31)34-18-35-26(33)23-27(2,3)36-25-22(24(32)29(23)25)28-20(30)17-19-14-11-10-12-15-19/h10-12,14-15,22-23,25H,4-9,13,16-18H2,1-3H3,(H,28,30)/t22-,23+,25-/m1/s1
• InChIKey: SLWBFUPYRJJGTO-GIFXNVAJSA-N
• XLogP: 3.96
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 160871863) is decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCCCCCCCCC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C.

What is the InChIKey of decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is SLWBFUPYRJJGTO-GIFXNVAJSA-N. The full InChI is InChI=1S/C27H38N2O6S/c1-4-5-6-7-8-9-13-16-21(31)34-18-35-26(33)23-27(2,3)36-25-22(24(32)29(23)25)28-20(30)17-19-14-11-10-12-15-19/h10-12,14-15,22-23,25H,4-9,13,16-18H2,1-3H3,(H,28,30)/t22-,23+,25-/m1/s1.

What are the key properties of decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 518.68 g/mol, XLogP of 3.96, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 160871863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).