[5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate

C23H33N3O10S — CID 135339036

About [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate

[5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate (PubChem CID 135339036) has the molecular formula C23H33N3O10S and a molecular weight of 543.60 g/mol. Its IUPAC name is [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate.

Molecular Properties

• Compound Name: [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate
• PubChem CID: 135339036
• Molecular Formula: C23H33N3O10S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.19
• IUPAC Name: [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate
• SMILES: COc1cccc(OC)c1C(=O)OCCCC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
• InChI: InChI=1S/C23H33N3O10S/c1-23(2,11-6-12-34-21(28)19-17(32-3)7-5-8-18(19)33-4)14-35-37(30,31)36-26-15-9-10-16(20(24)27)25(13-15)22(26)29/h5,7-8,15-16H,6,9-14H2,1-4H3,(H2,24,27)/t15-,16+/m1/s1
• InChIKey: UEYDOGYTVTZPDL-CVEARBPZSA-N
• XLogP: 1.61
• TPSA: 164.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate?

The IUPAC name of [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate (CID 135339036) is [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate.

What is the SMILES notation for [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate?

The canonical SMILES for [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCCCC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O.

What is the InChIKey of [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate?

The InChIKey is UEYDOGYTVTZPDL-CVEARBPZSA-N. The full InChI is InChI=1S/C23H33N3O10S/c1-23(2,11-6-12-34-21(28)19-17(32-3)7-5-8-18(19)33-4)14-35-37(30,31)36-26-15-9-10-16(20(24)27)25(13-15)22(26)29/h5,7-8,15-16H,6,9-14H2,1-4H3,(H2,24,27)/t15-,16+/m1/s1.

What are the key properties of [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate?

[5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate has a molecular weight of 543.60 g/mol, XLogP of 1.61, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 135339036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).