N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide

C23H24N6O3 — CID 44589049

IUPACN-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide
SMILESCC(C)C(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIInChI=1S/C23H24N6O3/c1-14(2)22(32)28(3)17-8-9-19-18(12-17)26-23(29(19)11-10-20(25)30)27-21(31)16-6-4-15(13-24)5-7-16/h4-9,12,14H,10-11H2,1-3H3,(H2,25,30)(H,26,27,31)
InChIKeyZRPKGQLZOKMLRO-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.65
Rot. Bonds7

About N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide

N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide (PubChem CID 44589049) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide
PubChem CID44589049
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide
SMILESCC(C)C(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIInChI=1S/C23H24N6O3/c1-14(2)22(32)28(3)17-8-9-19-18(12-17)26-23(29(19)11-10-20(25)30)27-21(31)16-6-4-15(13-24)5-7-16/h4-9,12,14H,10-11H2,1-3H3,(H2,25,30)(H,26,27,31)
InChIKeyZRPKGQLZOKMLRO-UHFFFAOYSA-N
XLogP2.65
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide (CID 44589049) is N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide is CC(C)C(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
The InChIKey is ZRPKGQLZOKMLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-14(2)22(32)28(3)17-8-9-19-18(12-17)26-23(29(19)11-10-20(25)30)27-21(31)16-6-4-15(13-24)5-7-16/h4-9,12,14H,10-11H2,1-3H3,(H2,25,30)(H,26,27,31).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide has a molecular weight of 432.48 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-methylpropanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide is sourced from PubChem (CID 44589049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).