4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid

C28H36N4O5 — CID 134248569

IUPAC4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
SMILESCc1cc(-c2nc3cc(CNC(C(O)CC(=O)O)C4CCC4)ccc3n2CC2CCOC2)cn(C)c1=O
InChIInChI=1S/C28H36N4O5/c1-17-10-21(15-31(2)28(17)36)27-30-22-11-18(6-7-23(22)32(27)14-19-8-9-37-16-19)13-29-26(20-4-3-5-20)24(33)12-25(34)35/h6-7,10-11,15,19-20,24,26,29,33H,3-5,8-9,12-14,16H2,1-2H3,(H,34,35)
InChIKeyYJDUMGRCCORYSF-UHFFFAOYSA-N
MW508.62 g/mol
LogP2.84
Rot. Bonds10

About 4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid

4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid (PubChem CID 134248569) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
PubChem CID134248569
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Name4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
SMILESCc1cc(-c2nc3cc(CNC(C(O)CC(=O)O)C4CCC4)ccc3n2CC2CCOC2)cn(C)c1=O
InChIInChI=1S/C28H36N4O5/c1-17-10-21(15-31(2)28(17)36)27-30-22-11-18(6-7-23(22)32(27)14-19-8-9-37-16-19)13-29-26(20-4-3-5-20)24(33)12-25(34)35/h6-7,10-11,15,19-20,24,26,29,33H,3-5,8-9,12-14,16H2,1-2H3,(H,34,35)
InChIKeyYJDUMGRCCORYSF-UHFFFAOYSA-N
XLogP2.84
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-oxo-3-propan-2-yloxypropanoic acid
CID 146339445
(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
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxypropanoic acid;hydrochloride
CID 134248505
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
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
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
propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248160
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid
CID 134248047
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid
CID 134248096
(2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-5-methylhexanoic acid
CID 134256833
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
3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid
CID 137029118

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid (CID 134248569) is 4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid is Cc1cc(-c2nc3cc(CNC(C(O)CC(=O)O)C4CCC4)ccc3n2CC2CCOC2)cn(C)c1=O.
What is the InChIKey of 4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is YJDUMGRCCORYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-17-10-21(15-31(2)28(17)36)27-30-22-11-18(6-7-23(22)32(27)14-19-8-9-37-16-19)13-29-26(20-4-3-5-20)24(33)12-25(34)35/h6-7,10-11,15,19-20,24,26,29,33H,3-5,8-9,12-14,16H2,1-2H3,(H,34,35).
What are the key properties of 4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?
4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 508.62 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134248569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).