[(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H24N4O7S — CID 90320659

IUPAC[(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCCCCC(C)C(=O)NNC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H24N4O7S/c1-3-4-5-9(2)12(19)15-16-13(20)11-7-6-10-8-17(11)14(21)18(10)25-26(22,23)24/h9-11H,3-8H2,1-2H3,(H,15,19)(H,16,20)(H,22,23,24)/t9?,10?,11-/m0/s1
InChIKeyZFUSDWOIUPZVQQ-ILDUYXDCSA-N
MW392.43 g/mol
LogP-0.04
Rot. Bonds7

About [(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90320659) has the molecular formula C14H24N4O7S and a molecular weight of 392.43 g/mol. Its IUPAC name is [(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90320659
Molecular FormulaC14H24N4O7S
Molecular Weight392.43 g/mol
Exact Mass392.14
IUPAC Name[(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCCCCC(C)C(=O)NNC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H24N4O7S/c1-3-4-5-9(2)12(19)15-16-13(20)11-7-6-10-8-17(11)14(21)18(10)25-26(22,23)24/h9-11H,3-8H2,1-2H3,(H,15,19)(H,16,20)(H,22,23,24)/t9?,10?,11-/m0/s1
InChIKeyZFUSDWOIUPZVQQ-ILDUYXDCSA-N
XLogP-0.04
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90320659) is [(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CCCCC(C)C(=O)NNC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ZFUSDWOIUPZVQQ-ILDUYXDCSA-N. The full InChI is InChI=1S/C14H24N4O7S/c1-3-4-5-9(2)12(19)15-16-13(20)11-7-6-10-8-17(11)14(21)18(10)25-26(22,23)24/h9-11H,3-8H2,1-2H3,(H,15,19)(H,16,20)(H,22,23,24)/t9?,10?,11-/m0/s1.
What are the key properties of [(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 392.43 g/mol, XLogP of -0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90320659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).