4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide

C17H22N2O7Se — CID 57327913

IUPAC4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
SMILESO=C(CCCn1[se]c2ccccc2c1=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H22N2O7Se/c20-8-10-13(22)14(23)15(24)16(26-10)18-12(21)6-3-7-19-17(25)9-4-1-2-5-11(9)27-19/h1-2,4-5,10,13-16,20,22-24H,3,6-8H2,(H,18,21)/t10-,13-,14+,15-,16-/m1/s1
InChIKeyURSLEHKVHAOWPQ-LMXXTMHSSA-N
MW445.33 g/mol
LogP-2.25
Rot. Bonds6

About 4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide

4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide (PubChem CID 57327913) has the molecular formula C17H22N2O7Se and a molecular weight of 445.33 g/mol. Its IUPAC name is 4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide.

Molecular Properties

Compound Name4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
PubChem CID57327913
Molecular FormulaC17H22N2O7Se
Molecular Weight445.33 g/mol
Exact Mass446.06
IUPAC Name4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
SMILESO=C(CCCn1[se]c2ccccc2c1=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H22N2O7Se/c20-8-10-13(22)14(23)15(24)16(26-10)18-12(21)6-3-7-19-17(25)9-4-1-2-5-11(9)27-19/h1-2,4-5,10,13-16,20,22-24H,3,6-8H2,(H,18,21)/t10-,13-,14+,15-,16-/m1/s1
InChIKeyURSLEHKVHAOWPQ-LMXXTMHSSA-N
XLogP-2.25
TPSA141.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 5-2.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide?
The IUPAC name of 4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide (CID 57327913) is 4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide.
What is the SMILES notation for 4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide?
The canonical SMILES for 4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide is O=C(CCCn1[se]c2ccccc2c1=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide?
The InChIKey is URSLEHKVHAOWPQ-LMXXTMHSSA-N. The full InChI is InChI=1S/C17H22N2O7Se/c20-8-10-13(22)14(23)15(24)16(26-10)18-12(21)6-3-7-19-17(25)9-4-1-2-5-11(9)27-19/h1-2,4-5,10,13-16,20,22-24H,3,6-8H2,(H,18,21)/t10-,13-,14+,15-,16-/m1/s1.
What are the key properties of 4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide?
4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide has a molecular weight of 445.33 g/mol, XLogP of -2.25, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1,2-benzoselenazol-2-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide is sourced from PubChem (CID 57327913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).