propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate

C23H31N3O11S — CID 166520895

About propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate

propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate (PubChem CID 166520895) has the molecular formula C23H31N3O11S and a molecular weight of 557.58 g/mol. Its IUPAC name is propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate.

Molecular Properties

• Compound Name: propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate
• PubChem CID: 166520895
• Molecular Formula: C23H31N3O11S
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.17
• IUPAC Name: propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate
• SMILES: CCCOC(=O)c1c(OC)ccc(S(=O)(=O)ON2C(=O)N3C[C@H]2CC[C@H]3C(=O)NCOC(=O)CC)c1OC
• InChI: InChI=1S/C23H31N3O11S/c1-5-11-35-22(29)19-16(33-3)9-10-17(20(19)34-4)38(31,32)37-26-14-7-8-15(25(12-14)23(26)30)21(28)24-13-36-18(27)6-2/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,24,28)/t14-,15+/m1/s1
• InChIKey: SAPVPPHHPQSKGU-CABCVRRESA-N
• XLogP: 1.19
• TPSA: 167.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
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 propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate?

The IUPAC name of propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate (CID 166520895) is propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate.

What is the SMILES notation for propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate?

The canonical SMILES for propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate is CCCOC(=O)c1c(OC)ccc(S(=O)(=O)ON2C(=O)N3C[C@H]2CC[C@H]3C(=O)NCOC(=O)CC)c1OC.

What is the InChIKey of propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate?

The InChIKey is SAPVPPHHPQSKGU-CABCVRRESA-N. The full InChI is InChI=1S/C23H31N3O11S/c1-5-11-35-22(29)19-16(33-3)9-10-17(20(19)34-4)38(31,32)37-26-14-7-8-15(25(12-14)23(26)30)21(28)24-13-36-18(27)6-2/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,24,28)/t14-,15+/m1/s1.

What are the key properties of propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate?

propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate has a molecular weight of 557.58 g/mol, XLogP of 1.19, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate is sourced from PubChem (CID 166520895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).