[(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H25N3O7S2 — CID 121486574

IUPAC[(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCCCSCC(C)CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H25N3O7S2/c1-3-6-25-9-10(2)8-23-15-13(18)12-5-4-11-7-16(12)14(19)17(11)24-26(20,21)22/h10-12H,3-9H2,1-2H3,(H,15,18)(H,20,21,22)/t10?,11-,12+/m1/s1
InChIKeyJDPGWJPVXVSGME-SAIIYOCFSA-N
MW411.50 g/mol
LogP0.82
Rot. Bonds10

About [(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 121486574) has the molecular formula C14H25N3O7S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID121486574
Molecular FormulaC14H25N3O7S2
Molecular Weight411.50 g/mol
Exact Mass411.11
IUPAC Name[(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCCCSCC(C)CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H25N3O7S2/c1-3-6-25-9-10(2)8-23-15-13(18)12-5-4-11-7-16(12)14(19)17(11)24-26(20,21)22/h10-12H,3-9H2,1-2H3,(H,15,18)(H,20,21,22)/t10?,11-,12+/m1/s1
InChIKeyJDPGWJPVXVSGME-SAIIYOCFSA-N
XLogP0.82
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-2-[[3-methyl-2-(methylamino)butoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86268925
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(propoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 162009021
[(2S)-2-[2-(2-methylpropylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118086815
[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772
[2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140696516
CID 161036742
CID 161036742
[(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90320659
[(2S,5R)-2-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427031
[(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73387990
[(2S)-7-oxo-2-[[(3R)-piperidin-3-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122549862
[(2S,5R)-7-oxo-2-[[(3R)-piperidin-3-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90045226
[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047262

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 121486574) is [(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CCCSCC(C)CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is JDPGWJPVXVSGME-SAIIYOCFSA-N. The full InChI is InChI=1S/C14H25N3O7S2/c1-3-6-25-9-10(2)8-23-15-13(18)12-5-4-11-7-16(12)14(19)17(11)24-26(20,21)22/h10-12H,3-9H2,1-2H3,(H,15,18)(H,20,21,22)/t10?,11-,12+/m1/s1.
What are the key properties of [(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 411.50 g/mol, XLogP of 0.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 121486574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).