2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid

C27H36N4O4 — CID 138642286

IUPAC2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid
SMILESCCC(CCNCC(=O)O)c1ccc2nc(-c3cc(C)c(=O)n(C)c3)n(CC3CCOCC3)c2c1
InChIInChI=1S/C27H36N4O4/c1-4-20(7-10-28-15-25(32)33)21-5-6-23-24(14-21)31(16-19-8-11-35-12-9-19)26(29-23)22-13-18(2)27(34)30(3)17-22/h5-6,13-14,17,19-20,28H,4,7-12,15-16H2,1-3H3,(H,32,33)
InChIKeyPQSUJQAQGJMLQA-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.69
Rot. Bonds10

About 2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid

2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid (PubChem CID 138642286) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid
PubChem CID138642286
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid
SMILESCCC(CCNCC(=O)O)c1ccc2nc(-c3cc(C)c(=O)n(C)c3)n(CC3CCOCC3)c2c1
InChIInChI=1S/C27H36N4O4/c1-4-20(7-10-28-15-25(32)33)21-5-6-23-24(14-21)31(16-19-8-11-35-12-9-19)26(29-23)22-13-18(2)27(34)30(3)17-22/h5-6,13-14,17,19-20,28H,4,7-12,15-16H2,1-3H3,(H,32,33)
InChIKeyPQSUJQAQGJMLQA-UHFFFAOYSA-N
XLogP3.69
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid
CID 134248443
(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid
CID 122538829
propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248160
5-[1-(cyclopropylmethyl)-6-ethylbenzimidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 122549756
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxypropanoic acid;hydrochloride
CID 134248505
2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
CID 122538626
(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-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid
CID 138606570
(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid
CID 122538752
oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate
CID 138642545
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
4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
CID 134248569

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid?
The IUPAC name of 2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid (CID 138642286) is 2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid.
What is the SMILES notation for 2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid?
The canonical SMILES for 2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid is CCC(CCNCC(=O)O)c1ccc2nc(-c3cc(C)c(=O)n(C)c3)n(CC3CCOCC3)c2c1.
What is the InChIKey of 2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid?
The InChIKey is PQSUJQAQGJMLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-4-20(7-10-28-15-25(32)33)21-5-6-23-24(14-21)31(16-19-8-11-35-12-9-19)26(29-23)22-13-18(2)27(34)30(3)17-22/h5-6,13-14,17,19-20,28H,4,7-12,15-16H2,1-3H3,(H,32,33).
What are the key properties of 2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid?
2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid has a molecular weight of 480.61 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]pentylamino]acetic acid is sourced from PubChem (CID 138642286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).