[(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

C28H36N4O6 — CID 138606547

IUPAC[(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(-c2nc3cc(CNC(C(=O)O[C@@H]4CCOC4)C(C)O)ccc3n2C2CCOCC2)cn(C)c1=O
InChIInChI=1S/C28H36N4O6/c1-17-12-20(15-31(3)27(17)34)26-30-23-13-19(4-5-24(23)32(26)21-6-9-36-10-7-21)14-29-25(18(2)33)28(35)38-22-8-11-37-16-22/h4-5,12-13,15,18,21-22,25,29,33H,6-11,14,16H2,1-3H3/t18?,22-,25?/m1/s1
InChIKeyKAHJLTJLHVPACH-WOVMLBJDSA-N
MW524.62 g/mol
LogP2.23
Rot. Bonds8

About [(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

[(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 138606547) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name[(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID138606547
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Name[(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(-c2nc3cc(CNC(C(=O)O[C@@H]4CCOC4)C(C)O)ccc3n2C2CCOCC2)cn(C)c1=O
InChIInChI=1S/C28H36N4O6/c1-17-12-20(15-31(3)27(17)34)26-30-23-13-19(4-5-24(23)32(26)21-6-9-36-10-7-21)14-29-25(18(2)33)28(35)38-22-8-11-37-16-22/h4-5,12-13,15,18,21-22,25,29,33H,6-11,14,16H2,1-3H3/t18?,22-,25?/m1/s1
InChIKeyKAHJLTJLHVPACH-WOVMLBJDSA-N
XLogP2.23
TPSA116.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate with MolForge

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Launch Full Analysis

Related Compounds

oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248141
oxolan-3-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-propan-2-ylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248037
[(3S)-oxolan-3-yl] (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 138642327
cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134256786
oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
CID 134248435
cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 138606564
(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride
CID 134248244
cyclopentyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248005
propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248160
cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 122538777
tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 140843607
tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134252940

Frequently Asked Questions

What is the IUPAC name of [(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of [(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 138606547) is [(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for [(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for [(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is Cc1cc(-c2nc3cc(CNC(C(=O)O[C@@H]4CCOC4)C(C)O)ccc3n2C2CCOCC2)cn(C)c1=O.
What is the InChIKey of [(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is KAHJLTJLHVPACH-WOVMLBJDSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-17-12-20(15-31(3)27(17)34)26-30-23-13-19(4-5-24(23)32(26)21-6-9-36-10-7-21)14-29-25(18(2)33)28(35)38-22-8-11-37-16-22/h4-5,12-13,15,18,21-22,25,29,33H,6-11,14,16H2,1-3H3/t18?,22-,25?/m1/s1.
What are the key properties of [(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
[(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 524.62 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 138606547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).