2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid

C21H26N4O3 — CID 134248319

IUPAC2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid
SMILESCc1cc(-c2nc3cc(CNC(C(=O)O)C(C)C)ccc3n2C)cn(C)c1=O
InChIInChI=1S/C21H26N4O3/c1-12(2)18(21(27)28)22-10-14-6-7-17-16(9-14)23-19(25(17)5)15-8-13(3)20(26)24(4)11-15/h6-9,11-12,18,22H,10H2,1-5H3,(H,27,28)
InChIKeyRGVBPFNFBLCTDP-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.45
Rot. Bonds6

About 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid

2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid (PubChem CID 134248319) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid
PubChem CID134248319
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid
SMILESCc1cc(-c2nc3cc(CNC(C(=O)O)C(C)C)ccc3n2C)cn(C)c1=O
InChIInChI=1S/C21H26N4O3/c1-12(2)18(21(27)28)22-10-14-6-7-17-16(9-14)23-19(25(17)5)15-8-13(3)20(26)24(4)11-15/h6-9,11-12,18,22H,10H2,1-5H3,(H,27,28)
InChIKeyRGVBPFNFBLCTDP-UHFFFAOYSA-N
XLogP2.45
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride
CID 134248391
(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-dimethylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 146315014
propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(2S)-1-hydroxypropan-2-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 122549782
2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248377
(3R)-2-[2-[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]ethylamino]-3-hydroxybutanoic acid
CID 138642659
2-methylpropyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(2R)-1-hydroxypropan-2-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134256877
2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248230
tert-butyl 2-[[1-(1,3-dimethoxypropan-2-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248274
2-[[3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
CID 134248576
(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
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid
CID 134248096

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid (CID 134248319) is 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid is Cc1cc(-c2nc3cc(CNC(C(=O)O)C(C)C)ccc3n2C)cn(C)c1=O.
What is the InChIKey of 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is RGVBPFNFBLCTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-12(2)18(21(27)28)22-10-14-6-7-17-16(9-14)23-19(25(17)5)15-8-13(3)20(26)24(4)11-15/h6-9,11-12,18,22H,10H2,1-5H3,(H,27,28).
What are the key properties of 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid?
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 382.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 134248319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).