(1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate

C28H33N3O4 — CID 90785787

IUPAC(1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate
SMILESCC(=O)c1ccc(-c2nc3ccccc3n2C(CC(C)C)C(=O)OC2(C(N)=O)CCCCC2)cc1
InChIInChI=1S/C28H33N3O4/c1-18(2)17-24(26(33)35-28(27(29)34)15-7-4-8-16-28)31-23-10-6-5-9-22(23)30-25(31)21-13-11-20(12-14-21)19(3)32/h5-6,9-14,18,24H,4,7-8,15-17H2,1-3H3,(H2,29,34)
InChIKeyVERYLUBRDSHXGK-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.22
Rot. Bonds8

About (1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate

(1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate (PubChem CID 90785787) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Name(1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate
PubChem CID90785787
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name(1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate
SMILESCC(=O)c1ccc(-c2nc3ccccc3n2C(CC(C)C)C(=O)OC2(C(N)=O)CCCCC2)cc1
InChIInChI=1S/C28H33N3O4/c1-18(2)17-24(26(33)35-28(27(29)34)15-7-4-8-16-28)31-23-10-6-5-9-22(23)30-25(31)21-13-11-20(12-14-21)19(3)32/h5-6,9-14,18,24H,4,7-8,15-17H2,1-3H3,(H2,29,34)
InChIKeyVERYLUBRDSHXGK-UHFFFAOYSA-N
XLogP5.22
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate?
The IUPAC name of (1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate (CID 90785787) is (1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate.
What is the SMILES notation for (1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate?
The canonical SMILES for (1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate is CC(=O)c1ccc(-c2nc3ccccc3n2C(CC(C)C)C(=O)OC2(C(N)=O)CCCCC2)cc1.
What is the InChIKey of (1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate?
The InChIKey is VERYLUBRDSHXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-18(2)17-24(26(33)35-28(27(29)34)15-7-4-8-16-28)31-23-10-6-5-9-22(23)30-25(31)21-13-11-20(12-14-21)19(3)32/h5-6,9-14,18,24H,4,7-8,15-17H2,1-3H3,(H2,29,34).
What are the key properties of (1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate?
(1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate has a molecular weight of 475.59 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate is sourced from PubChem (CID 90785787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).