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

C26H28N6O3 — CID 44588845

IUPACN-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-cyanobenzamide
SMILESCN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCC(N)=O
InChIInChI=1S/C26H28N6O3/c1-31(25(35)18-7-3-2-4-8-18)20-10-11-22-21(15-20)29-26(32(22)13-12-23(28)33)30-24(34)19-9-5-6-17(14-19)16-27/h5-6,9-11,14-15,18H,2-4,7-8,12-13H2,1H3,(H2,28,33)(H,29,30,34)
InChIKeyVAWRVYSDUDQVTO-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.58
Rot. Bonds7

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

N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-cyanobenzamide (PubChem CID 44588845) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-cyanobenzamide
PubChem CID44588845
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-cyanobenzamide
SMILESCN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCC(N)=O
InChIInChI=1S/C26H28N6O3/c1-31(25(35)18-7-3-2-4-8-18)20-10-11-22-21(15-20)29-26(32(22)13-12-23(28)33)30-24(34)19-9-5-6-17(14-19)16-27/h5-6,9-11,14-15,18H,2-4,7-8,12-13H2,1H3,(H2,28,33)(H,29,30,34)
InChIKeyVAWRVYSDUDQVTO-UHFFFAOYSA-N
XLogP3.58
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.58
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-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-cyanobenzamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-cyanobenzamide (CID 44588845) is N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-cyanobenzamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-cyanobenzamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-cyanobenzamide is CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-cyanobenzamide?
The InChIKey is VAWRVYSDUDQVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-31(25(35)18-7-3-2-4-8-18)20-10-11-22-21(15-20)29-26(32(22)13-12-23(28)33)30-24(34)19-9-5-6-17(14-19)16-27/h5-6,9-11,14-15,18H,2-4,7-8,12-13H2,1H3,(H2,28,33)(H,29,30,34).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-cyanobenzamide?
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-cyanobenzamide has a molecular weight of 472.55 g/mol, XLogP of 3.58, 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-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-cyanobenzamide is sourced from PubChem (CID 44588845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).