[(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate

C19H19N3O8 — CID 56652451

IUPAC[(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@@H]1OC(C(=O)Nc2nc3ccccc3[nH]2)=C[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H19N3O8/c1-9(23)27-14-8-15(30-18(29-11(3)25)16(14)28-10(2)24)17(26)22-19-20-12-6-4-5-7-13(12)21-19/h4-8,14,16,18H,1-3H3,(H2,20,21,22,26)/t14-,16+,18+/m0/s1
InChIKeyLPLKJTCVZZLATK-YXJHDRRASA-N
MW417.37 g/mol
LogP1.17
Rot. Bonds5

About [(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate

[(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate (PubChem CID 56652451) has the molecular formula C19H19N3O8 and a molecular weight of 417.37 g/mol. Its IUPAC name is [(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate
PubChem CID56652451
Molecular FormulaC19H19N3O8
Molecular Weight417.37 g/mol
Exact Mass417.12
IUPAC Name[(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@@H]1OC(C(=O)Nc2nc3ccccc3[nH]2)=C[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H19N3O8/c1-9(23)27-14-8-15(30-18(29-11(3)25)16(14)28-10(2)24)17(26)22-19-20-12-6-4-5-7-13(12)21-19/h4-8,14,16,18H,1-3H3,(H2,20,21,22,26)/t14-,16+,18+/m0/s1
InChIKeyLPLKJTCVZZLATK-YXJHDRRASA-N
XLogP1.17
TPSA145.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
CID 12620222
N-(1H-benzimidazol-2-yl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79140104
N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3547940
N-(1H-benzimidazol-2-yl)pyridine-4-carboxamide
CID 896334
methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate
CID 13411944
N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902407
N-(1H-benzimidazol-2-yl)-3-cyanobenzamide
CID 2635761
N-(1H-benzimidazol-2-yl)-2-fluorobenzamide
CID 2166675
N-(1H-benzimidazol-2-yl)-1,2-thiazole-5-carboxamide
CID 21452404
1-(1H-benzimidazol-2-yl)-3-cyclohexylurea
CID 4159955
N-(1H-benzimidazol-2-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 43016841
N-(1H-benzimidazol-2-yl)-3-methylpyrrolidine-3-carboxamide
CID 63562778

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate?
The IUPAC name of [(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate (CID 56652451) is [(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate is CC(=O)O[C@@H]1OC(C(=O)Nc2nc3ccccc3[nH]2)=C[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate?
The InChIKey is LPLKJTCVZZLATK-YXJHDRRASA-N. The full InChI is InChI=1S/C19H19N3O8/c1-9(23)27-14-8-15(30-18(29-11(3)25)16(14)28-10(2)24)17(26)22-19-20-12-6-4-5-7-13(12)21-19/h4-8,14,16,18H,1-3H3,(H2,20,21,22,26)/t14-,16+,18+/m0/s1.
What are the key properties of [(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate?
[(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate has a molecular weight of 417.37 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2,3-diacetyloxy-6-(1H-benzimidazol-2-ylcarbamoyl)-3,4-dihydro-2H-pyran-4-yl] acetate is sourced from PubChem (CID 56652451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).