[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate

C22H31N3O10S — CID 135339055

IUPAC[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCCC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChIInChI=1S/C22H31N3O10S/c1-22(2,10-11-33-20(27)18-16(31-3)6-5-7-17(18)32-4)13-34-36(29,30)35-25-14-8-9-15(19(23)26)24(12-14)21(25)28/h5-7,14-15H,8-13H2,1-4H3,(H2,23,26)/t14-,15+/m1/s1
InChIKeyAMVPFGRNBWRDPM-CABCVRRESA-N
MW529.57 g/mol
LogP1.22
Rot. Bonds12

About [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate

[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate (PubChem CID 135339055) has the molecular formula C22H31N3O10S and a molecular weight of 529.57 g/mol. Its IUPAC name is [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate
PubChem CID135339055
Molecular FormulaC22H31N3O10S
Molecular Weight529.57 g/mol
Exact Mass529.17
IUPAC Name[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCCC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChIInChI=1S/C22H31N3O10S/c1-22(2,10-11-33-20(27)18-16(31-3)6-5-7-17(18)32-4)13-34-36(29,30)35-25-14-8-9-15(19(23)26)24(12-14)21(25)28/h5-7,14-15H,8-13H2,1-4H3,(H2,23,26)/t14-,15+/m1/s1
InChIKeyAMVPFGRNBWRDPM-CABCVRRESA-N
XLogP1.22
TPSA164.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate?
The IUPAC name of [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate (CID 135339055) is [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCCC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O.
What is the InChIKey of [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate?
The InChIKey is AMVPFGRNBWRDPM-CABCVRRESA-N. The full InChI is InChI=1S/C22H31N3O10S/c1-22(2,10-11-33-20(27)18-16(31-3)6-5-7-17(18)32-4)13-34-36(29,30)35-25-14-8-9-15(19(23)26)24(12-14)21(25)28/h5-7,14-15H,8-13H2,1-4H3,(H2,23,26)/t14-,15+/m1/s1.
What are the key properties of [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate?
[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate has a molecular weight of 529.57 g/mol, XLogP of 1.22, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 135339055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).