[(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate

C20H24N4O5 — CID 22086277

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1c(NC(C)C)nc2cc(C#N)ccc21
InChIInChI=1S/C20H24N4O5/c1-10(2)22-20-23-15-8-14(9-21)6-7-16(15)24(20)19-18(29-13(5)26)17(11(3)27-19)28-12(4)25/h6-8,10-11,17-19H,1-5H3,(H,22,23)/t11-,17-,18-,19-/m1/s1
InChIKeyIFFHUQGANJQGAB-RBYNONRVSA-N
MW400.44 g/mol
LogP2.51
Rot. Bonds5

About [(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate (PubChem CID 22086277) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate
PubChem CID22086277
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1c(NC(C)C)nc2cc(C#N)ccc21
InChIInChI=1S/C20H24N4O5/c1-10(2)22-20-23-15-8-14(9-21)6-7-16(15)24(20)19-18(29-13(5)26)17(11(3)27-19)28-12(4)25/h6-8,10-11,17-19H,1-5H3,(H,22,23)/t11-,17-,18-,19-/m1/s1
InChIKeyIFFHUQGANJQGAB-RBYNONRVSA-N
XLogP2.51
TPSA115.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate (CID 22086277) is [(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1c(NC(C)C)nc2cc(C#N)ccc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
The InChIKey is IFFHUQGANJQGAB-RBYNONRVSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-10(2)22-20-23-15-8-14(9-21)6-7-16(15)24(20)19-18(29-13(5)26)17(11(3)27-19)28-12(4)25/h6-8,10-11,17-19H,1-5H3,(H,22,23)/t11-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate has a molecular weight of 400.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-cyano-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 22086277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).