CID 58529987

C13H20BN4O7S — CID 58529987

IUPAC—
SMILESO=C[B]N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CC1
InChIInChI=1S/C13H20BN4O7S/c19-8-14-16-5-3-9(4-6-16)15-12(20)11-2-1-10-7-17(11)13(21)18(10)25-26(22,23)24/h8-11H,1-7H2,(H,15,20)(H,22,23,24)/t10-,11+/m1/s1
InChIKeyPUQYYHQZKGXNBW-MNOVXSKESA-N
MW387.20 g/mol
LogP-1.62
Rot. Bonds6

About CID 58529987

CID 58529987 (PubChem CID 58529987) has the molecular formula C13H20BN4O7S and a molecular weight of 387.20 g/mol.

Molecular Properties

Compound NameCID 58529987
PubChem CID58529987
Molecular FormulaC13H20BN4O7S
Molecular Weight387.20 g/mol
Exact Mass387.11
IUPAC Name—
SMILESO=C[B]N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CC1
InChIInChI=1S/C13H20BN4O7S/c19-8-14-16-5-3-9(4-6-16)15-12(20)11-2-1-10-7-17(11)13(21)18(10)25-26(22,23)24/h8-11H,1-7H2,(H,15,20)(H,22,23,24)/t10-,11+/m1/s1
InChIKeyPUQYYHQZKGXNBW-MNOVXSKESA-N
XLogP-1.62
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.20
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 58529987 with MolForge

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

Launch Full Analysis

Related Compounds

[2-[(1-methylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 74943588
[(2S,5R)-2-[(1-acetylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134260566
[(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 126709961
CID 58530117
CID 58530117
tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 126709974
[(2S)-2-[(2,2-dimethylpropanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228549
[(2R,5R)-7-oxo-2-[(pyrrolidine-1-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141465927
[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724591
[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123783512
[(2R,5S)-2-[[(1,1-dioxothiane-4-carbonyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724636
[(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724634
[(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426187

Frequently Asked Questions

What is the IUPAC name of CID 58529987?
The IUPAC name of CID 58529987 (CID 58529987) is not available.
What is the SMILES notation for CID 58529987?
The canonical SMILES for CID 58529987 is O=C[B]N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CC1.
What is the InChIKey of CID 58529987?
The InChIKey is PUQYYHQZKGXNBW-MNOVXSKESA-N. The full InChI is InChI=1S/C13H20BN4O7S/c19-8-14-16-5-3-9(4-6-16)15-12(20)11-2-1-10-7-17(11)13(21)18(10)25-26(22,23)24/h8-11H,1-7H2,(H,15,20)(H,22,23,24)/t10-,11+/m1/s1.
What are the key properties of CID 58529987?
CID 58529987 has a molecular weight of 387.20 g/mol, XLogP of -1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58529987 is sourced from PubChem (CID 58529987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).