2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid

C25H33N5O5 — CID 134248047

IUPAC2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid
SMILESCOCC(NCc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2CC1COCCN1C)C(=O)O
InChIInChI=1S/C25H33N5O5/c1-16-9-18(12-29(3)24(16)31)23-27-20-10-17(11-26-21(15-34-4)25(32)33)5-6-22(20)30(23)13-19-14-35-8-7-28(19)2/h5-6,9-10,12,19,21,26H,7-8,11,13-15H2,1-4H3,(H,32,33)
InChIKeySTEHNXPYHXQTAO-UHFFFAOYSA-N
MW483.57 g/mol
LogP1.23
Rot. Bonds9

About 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid

2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid (PubChem CID 134248047) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid
PubChem CID134248047
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Name2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid
SMILESCOCC(NCc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2CC1COCCN1C)C(=O)O
InChIInChI=1S/C25H33N5O5/c1-16-9-18(12-29(3)24(16)31)23-27-20-10-17(11-26-21(15-34-4)25(32)33)5-6-22(20)30(23)13-19-14-35-8-7-28(19)2/h5-6,9-10,12,19,21,26H,7-8,11,13-15H2,1-4H3,(H,32,33)
InChIKeySTEHNXPYHXQTAO-UHFFFAOYSA-N
XLogP1.23
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxypropanoic acid;hydrochloride
CID 134248505
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
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
(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
3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid
CID 137313768
cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate
CID 134256677
(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
4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
CID 134248569
2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate
CID 147933565
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid (CID 134248047) is 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid is COCC(NCc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2CC1COCCN1C)C(=O)O.
What is the InChIKey of 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid?
The InChIKey is STEHNXPYHXQTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-16-9-18(12-29(3)24(16)31)23-27-20-10-17(11-26-21(15-34-4)25(32)33)5-6-22(20)30(23)13-19-14-35-8-7-28(19)2/h5-6,9-10,12,19,21,26H,7-8,11,13-15H2,1-4H3,(H,32,33).
What are the key properties of 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid?
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid has a molecular weight of 483.57 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 134248047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).