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

C23H33N3O10S — CID 154606520

IUPAC[5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCCCC(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CCC2C(N)=O
InChIInChI=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)
InChIKeyUEYDOGYTVTZPDL-UHFFFAOYSA-N
MW543.60 g/mol
LogP1.61
Rot. Bonds13

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

[5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate (PubChem CID 154606520) has the molecular formula C23H33N3O10S and a molecular weight of 543.60 g/mol. Its IUPAC name is [5-[(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-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate
PubChem CID154606520
Molecular FormulaC23H33N3O10S
Molecular Weight543.60 g/mol
Exact Mass543.19
IUPAC Name[5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCCCC(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CCC2C(N)=O
InChIInChI=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)
InChIKeyUEYDOGYTVTZPDL-UHFFFAOYSA-N
XLogP1.61
TPSA164.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(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-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate (CID 154606520) is [5-[(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-[(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-[(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)N2CC1CCC2C(N)=O.
What is the InChIKey of [5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate?
The InChIKey is UEYDOGYTVTZPDL-UHFFFAOYSA-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).
What are the key properties of [5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-4,4-dimethylpentyl] 2,6-dimethoxybenzoate?
[5-[(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-[(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 154606520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).