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

C25H37N3O10S — CID 154606528

IUPAC[5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(C)(C)CC(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CCC2C(N)=O
InChIInChI=1S/C25H37N3O10S/c1-24(2,14-36-22(30)20-18(34-5)8-7-9-19(20)35-6)13-25(3,4)15-37-39(32,33)38-28-16-10-11-17(21(26)29)27(12-16)23(28)31/h7-9,16-17H,10-15H2,1-6H3,(H2,26,29)
InChIKeyLQQDFJZHDZINHK-UHFFFAOYSA-N
MW571.65 g/mol
LogP2.25
Rot. Bonds13

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

[5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate (PubChem CID 154606528) has the molecular formula C25H37N3O10S and a molecular weight of 571.65 g/mol. Its IUPAC name is [5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate
PubChem CID154606528
Molecular FormulaC25H37N3O10S
Molecular Weight571.65 g/mol
Exact Mass571.22
IUPAC Name[5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(C)(C)CC(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CCC2C(N)=O
InChIInChI=1S/C25H37N3O10S/c1-24(2,14-36-22(30)20-18(34-5)8-7-9-19(20)35-6)13-25(3,4)15-37-39(32,33)38-28-16-10-11-17(21(26)29)27(12-16)23(28)31/h7-9,16-17H,10-15H2,1-6H3,(H2,26,29)
InChIKeyLQQDFJZHDZINHK-UHFFFAOYSA-N
XLogP2.25
TPSA164.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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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]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate?
The IUPAC name of [5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate (CID 154606528) is [5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCC(C)(C)CC(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]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate?
The InChIKey is LQQDFJZHDZINHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O10S/c1-24(2,14-36-22(30)20-18(34-5)8-7-9-19(20)35-6)13-25(3,4)15-37-39(32,33)38-28-16-10-11-17(21(26)29)27(12-16)23(28)31/h7-9,16-17H,10-15H2,1-6H3,(H2,26,29).
What are the key properties of [5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate?
[5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate has a molecular weight of 571.65 g/mol, XLogP of 2.25, 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]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 154606528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).