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

C26H34N4O6 — CID 138606570

IUPAC2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid
SMILESCOCC(NCCOc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2CC1CCOCC1)C(=O)O
InChIInChI=1S/C26H34N4O6/c1-17-12-19(15-29(2)25(17)31)24-28-21-13-20(36-11-8-27-22(16-34-3)26(32)33)4-5-23(21)30(24)14-18-6-9-35-10-7-18/h4-5,12-13,15,18,22,27H,6-11,14,16H2,1-3H3,(H,32,33)
InChIKeyBZVLEVSFCGYDAI-UHFFFAOYSA-N
MW498.58 g/mol
LogP2.21
Rot. Bonds11

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

2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid (PubChem CID 138606570) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid
PubChem CID138606570
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Name2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid
SMILESCOCC(NCCOc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2CC1CCOCC1)C(=O)O
InChIInChI=1S/C26H34N4O6/c1-17-12-19(15-29(2)25(17)31)24-28-21-13-20(36-11-8-27-22(16-34-3)26(32)33)4-5-23(21)30(24)14-18-6-9-35-10-7-18/h4-5,12-13,15,18,22,27H,6-11,14,16H2,1-3H3,(H,32,33)
InChIKeyBZVLEVSFCGYDAI-UHFFFAOYSA-N
XLogP2.21
TPSA116.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
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
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
2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
CID 122538626
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxypropanoic acid;hydrochloride
CID 134248505
(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-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid
CID 134248047
3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid
CID 137313768
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
propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
CID 134248438

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid (CID 138606570) is 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid is COCC(NCCOc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2CC1CCOCC1)C(=O)O.
What is the InChIKey of 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid?
The InChIKey is BZVLEVSFCGYDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-17-12-19(15-29(2)25(17)31)24-28-21-13-20(36-11-8-27-22(16-34-3)26(32)33)4-5-23(21)30(24)14-18-6-9-35-10-7-18/h4-5,12-13,15,18,22,27H,6-11,14,16H2,1-3H3,(H,32,33).
What are the key properties of 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid?
2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid has a molecular weight of 498.58 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 138606570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).