3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid

C24H30N4O5 — CID 137313768

IUPAC3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid
SMILESCOCC(NCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1)C(=O)O
InChIInChI=1S/C24H30N4O5/c1-15-9-18(12-26-23(15)29)22-27-19-10-17(11-25-20(14-32-2)24(30)31)3-4-21(19)28(22)13-16-5-7-33-8-6-16/h3-4,9-10,12,16,20,25H,5-8,11,13-14H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyKPOFFVILWYSRER-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.32
Rot. Bonds9

About 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid

3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid (PubChem CID 137313768) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid
PubChem CID137313768
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid
SMILESCOCC(NCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1)C(=O)O
InChIInChI=1S/C24H30N4O5/c1-15-9-18(12-26-23(15)29)22-27-19-10-17(11-25-20(14-32-2)24(30)31)3-4-21(19)28(22)13-16-5-7-33-8-6-16/h3-4,9-10,12,16,20,25H,5-8,11,13-14H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyKPOFFVILWYSRER-UHFFFAOYSA-N
XLogP2.32
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid?
The IUPAC name of 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid (CID 137313768) is 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid is COCC(NCc1ccc2c(c1)nc(-c1c[nH]c(=O)c(C)c1)n2CC1CCOCC1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid?
The InChIKey is KPOFFVILWYSRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-15-9-18(12-26-23(15)29)22-27-19-10-17(11-25-20(14-32-2)24(30)31)3-4-21(19)28(22)13-16-5-7-33-8-6-16/h3-4,9-10,12,16,20,25H,5-8,11,13-14H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid?
3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid has a molecular weight of 454.53 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 137313768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).