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

C19H23Cl2N3O5 — CID 57052773

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-[4,5-dichloro-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)nc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C19H23Cl2N3O5/c1-8(2)22-19-23-15-13(7-6-12(20)14(15)21)24(19)18-17(29-11(5)26)16(9(3)27-18)28-10(4)25/h6-9,16-18H,1-5H3,(H,22,23)/t9-,16-,17-,18-/m1/s1
InChIKeyNCQSNJLLUYYPQJ-BKPUXCOXSA-N
MW444.32 g/mol
LogP3.94
Rot. Bonds5

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

[(2R,3R,4R,5R)-4-acetyloxy-5-[4,5-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate (PubChem CID 57052773) has the molecular formula C19H23Cl2N3O5 and a molecular weight of 444.32 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-[4,5-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-[4,5-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate
PubChem CID57052773
Molecular FormulaC19H23Cl2N3O5
Molecular Weight444.32 g/mol
Exact Mass443.10
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-[4,5-dichloro-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)nc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C19H23Cl2N3O5/c1-8(2)22-19-23-15-13(7-6-12(20)14(15)21)24(19)18-17(29-11(5)26)16(9(3)27-18)28-10(4)25/h6-9,16-18H,1-5H3,(H,22,23)/t9-,16-,17-,18-/m1/s1
InChIKeyNCQSNJLLUYYPQJ-BKPUXCOXSA-N
XLogP3.94
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[4,5-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[4,5-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate (CID 57052773) is [(2R,3R,4R,5R)-4-acetyloxy-5-[4,5-dichloro-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-[4,5-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-[4,5-dichloro-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)nc2c(Cl)c(Cl)ccc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-[4,5-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
The InChIKey is NCQSNJLLUYYPQJ-BKPUXCOXSA-N. The full InChI is InChI=1S/C19H23Cl2N3O5/c1-8(2)22-19-23-15-13(7-6-12(20)14(15)21)24(19)18-17(29-11(5)26)16(9(3)27-18)28-10(4)25/h6-9,16-18H,1-5H3,(H,22,23)/t9-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-[4,5-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-[4,5-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate has a molecular weight of 444.32 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-[4,5-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 57052773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).