5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate

C25H35N3O11S — CID 166520886

IUPAC5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate
SMILESCCC(=O)OCNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)CCCCCOC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C25H35N3O11S/c1-4-21(29)38-16-26-23(30)18-12-11-17-15-27(18)25(32)28(17)39-40(33,34)14-7-5-6-13-37-24(31)22-19(35-2)9-8-10-20(22)36-3/h8-10,17-18H,4-7,11-16H2,1-3H3,(H,26,30)/t17-,18+/m1/s1
InChIKeyIVHMYOWLFSJHCQ-MSOLQXFVSA-N
MW585.63 g/mol
LogP1.59
Rot. Bonds15

About 5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate

5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate (PubChem CID 166520886) has the molecular formula C25H35N3O11S and a molecular weight of 585.63 g/mol. Its IUPAC name is 5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate
PubChem CID166520886
Molecular FormulaC25H35N3O11S
Molecular Weight585.63 g/mol
Exact Mass585.20
IUPAC Name5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate
SMILESCCC(=O)OCNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)CCCCCOC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C25H35N3O11S/c1-4-21(29)38-16-26-23(30)18-12-11-17-15-27(18)25(32)28(17)39-40(33,34)14-7-5-6-13-37-24(31)22-19(35-2)9-8-10-20(22)36-3/h8-10,17-18H,4-7,11-16H2,1-3H3,(H,26,30)/t17-,18+/m1/s1
InChIKeyIVHMYOWLFSJHCQ-MSOLQXFVSA-N
XLogP1.59
TPSA167.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

propyl 2,6-dimethoxy-3-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]benzoate
CID 166520895
ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclopentane-1-carboxylate
CID 166520889
ethyl 1-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonylmethyl]cyclohexane-1-carboxylate
CID 166520909
3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
CID 4829079
[(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90320659
[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427804
[(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140618621
[(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724592
[5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate
CID 142470080
butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 135339047
sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 147552108
CID 161036742
CID 161036742

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate?
The IUPAC name of 5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate (CID 166520886) is 5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate.
What is the SMILES notation for 5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate?
The canonical SMILES for 5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate is CCC(=O)OCNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)CCCCCOC(=O)c1c(OC)cccc1OC.
What is the InChIKey of 5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate?
The InChIKey is IVHMYOWLFSJHCQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H35N3O11S/c1-4-21(29)38-16-26-23(30)18-12-11-17-15-27(18)25(32)28(17)39-40(33,34)14-7-5-6-13-37-24(31)22-19(35-2)9-8-10-20(22)36-3/h8-10,17-18H,4-7,11-16H2,1-3H3,(H,26,30)/t17-,18+/m1/s1.
What are the key properties of 5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate?
5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate has a molecular weight of 585.63 g/mol, XLogP of 1.59, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,5R)-7-oxo-2-(propanoyloxymethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl]pentyl 2,6-dimethoxybenzoate is sourced from PubChem (CID 166520886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).