(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

C20H28N2O6 — CID 155607774

IUPAC(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C20H28N2O6/c1-12(2)10-16-15(19(24)22-27)4-3-9-28-14-7-5-13(6-8-14)11-17(20(25)26)21-18(16)23/h5-8,12,15-17,27H,3-4,9-11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16+,17-/m0/s1
InChIKeyPYXPFZLYNSTHAH-BBWFWOEESA-N
MW392.45 g/mol
LogP1.75
Rot. Bonds4

About (6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid

(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid (PubChem CID 155607774) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid.

Molecular Properties

Compound Name(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid
PubChem CID155607774
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C20H28N2O6/c1-12(2)10-16-15(19(24)22-27)4-3-9-28-14-7-5-13(6-8-14)11-17(20(25)26)21-18(16)23/h5-8,12,15-17,27H,3-4,9-11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16+,17-/m0/s1
InChIKeyPYXPFZLYNSTHAH-BBWFWOEESA-N
XLogP1.75
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid 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

CID 446400
CID 446400
CID 128564
CID 128564
CID 9886977
CID 9886977
CID 10344307
CID 10344307
CID 12945733
CID 12945733
CID 23644581
CID 23644581
CID 50919282
CID 50919282
CID 90896292
CID 90896292
CID 134179072
CID 134179072
CID 10343996
CID 10343996
CID 10412486
CID 10412486
CID 44293416
CID 44293416

Frequently Asked Questions

What is the IUPAC name of (6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid?
The IUPAC name of (6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid (CID 155607774) is (6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid.
What is the SMILES notation for (6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid?
The canonical SMILES for (6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid is CC(C)C[C@H]1C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO.
What is the InChIKey of (6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid?
The InChIKey is PYXPFZLYNSTHAH-BBWFWOEESA-N. The full InChI is InChI=1S/C20H28N2O6/c1-12(2)10-16-15(19(24)22-27)4-3-9-28-14-7-5-13(6-8-14)11-17(20(25)26)21-18(16)23/h5-8,12,15-17,27H,3-4,9-11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16+,17-/m0/s1.
What are the key properties of (6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid?
(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid has a molecular weight of 392.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid is sourced from PubChem (CID 155607774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).