N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide

C28H34N6O3 — CID 71259313

IUPACN-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide
SMILESCN(C(=O)CC1CCCC1)c1ccc2c(c1)nc(NC(=O)Nc1ccc(C#N)cc1)n2CCC(C)(C)O
InChIInChI=1S/C28H34N6O3/c1-28(2,37)14-15-34-24-13-12-22(33(3)25(35)16-19-6-4-5-7-19)17-23(24)31-26(34)32-27(36)30-21-10-8-20(18-29)9-11-21/h8-13,17,19,37H,4-7,14-16H2,1-3H3,(H2,30,31,32,36)
InChIKeyXYBHDGAAZZCZOV-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.26
Rot. Bonds8

About N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide

N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide (PubChem CID 71259313) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide
PubChem CID71259313
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC NameN-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide
SMILESCN(C(=O)CC1CCCC1)c1ccc2c(c1)nc(NC(=O)Nc1ccc(C#N)cc1)n2CCC(C)(C)O
InChIInChI=1S/C28H34N6O3/c1-28(2,37)14-15-34-24-13-12-22(33(3)25(35)16-19-6-4-5-7-19)17-23(24)31-26(34)32-27(36)30-21-10-8-20(18-29)9-11-21/h8-13,17,19,37H,4-7,14-16H2,1-3H3,(H2,30,31,32,36)
InChIKeyXYBHDGAAZZCZOV-UHFFFAOYSA-N
XLogP5.26
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide?
The IUPAC name of N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide (CID 71259313) is N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide.
What is the SMILES notation for N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide?
The canonical SMILES for N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide is CN(C(=O)CC1CCCC1)c1ccc2c(c1)nc(NC(=O)Nc1ccc(C#N)cc1)n2CCC(C)(C)O.
What is the InChIKey of N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide?
The InChIKey is XYBHDGAAZZCZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-28(2,37)14-15-34-24-13-12-22(33(3)25(35)16-19-6-4-5-7-19)17-23(24)31-26(34)32-27(36)30-21-10-8-20(18-29)9-11-21/h8-13,17,19,37H,4-7,14-16H2,1-3H3,(H2,30,31,32,36).
What are the key properties of N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide?
N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide has a molecular weight of 502.62 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide is sourced from PubChem (CID 71259313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).