[(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten

C21H18NO6W- — CID 59708121

IUPAC[(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten
SMILES[CH2-][C@@]1(NC(=O)c2ccccc2)C(=O)O[C@H](CC=O)[C@@H]1OC(=O)c1ccccc1.[W]
InChIInChI=1S/C21H18NO6.W/c1-21(22-18(24)14-8-4-2-5-9-14)17(16(12-13-23)27-20(21)26)28-19(25)15-10-6-3-7-11-15;/h2-11,13,16-17H,1,12H2,(H,22,24);/q-1;/t16-,17+,21+;/m1./s1
InChIKeyXYLOVDRSDZIEFD-POKLFOKASA-N
MW564.22 g/mol
LogP1.73
Rot. Bonds6

About [(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten

[(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten (PubChem CID 59708121) has the molecular formula C21H18NO6W- and a molecular weight of 564.22 g/mol. Its IUPAC name is [(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten.

Molecular Properties

Compound Name[(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten
PubChem CID59708121
Molecular FormulaC21H18NO6W-
Molecular Weight564.22 g/mol
Exact Mass564.06
IUPAC Name[(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten
SMILES[CH2-][C@@]1(NC(=O)c2ccccc2)C(=O)O[C@H](CC=O)[C@@H]1OC(=O)c1ccccc1.[W]
InChIInChI=1S/C21H18NO6.W/c1-21(22-18(24)14-8-4-2-5-9-14)17(16(12-13-23)27-20(21)26)28-19(25)15-10-6-3-7-11-15;/h2-11,13,16-17H,1,12H2,(H,22,24);/q-1;/t16-,17+,21+;/m1./s1
InChIKeyXYLOVDRSDZIEFD-POKLFOKASA-N
XLogP1.73
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten?
The IUPAC name of [(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten (CID 59708121) is [(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten.
What is the SMILES notation for [(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten?
The canonical SMILES for [(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten is [CH2-][C@@]1(NC(=O)c2ccccc2)C(=O)O[C@H](CC=O)[C@@H]1OC(=O)c1ccccc1.[W].
What is the InChIKey of [(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten?
The InChIKey is XYLOVDRSDZIEFD-POKLFOKASA-N. The full InChI is InChI=1S/C21H18NO6.W/c1-21(22-18(24)14-8-4-2-5-9-14)17(16(12-13-23)27-20(21)26)28-19(25)15-10-6-3-7-11-15;/h2-11,13,16-17H,1,12H2,(H,22,24);/q-1;/t16-,17+,21+;/m1./s1.
What are the key properties of [(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten?
[(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten has a molecular weight of 564.22 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4-benzamido-4-methanidyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate;tungsten is sourced from PubChem (CID 59708121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).