3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide

C24H35N3O3 — CID 143642103

IUPAC3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide
SMILESCCC(=O)[C@@H](NC(=O)n1c(=O)n(CC2CCCCC2)c2c(C)cccc21)C(C)(C)C
InChIInChI=1S/C24H35N3O3/c1-6-19(28)21(24(3,4)5)25-22(29)27-18-14-10-11-16(2)20(18)26(23(27)30)15-17-12-8-7-9-13-17/h10-11,14,17,21H,6-9,12-13,15H2,1-5H3,(H,25,29)/t21-/m1/s1
InChIKeyOURKRNCOIKJKPJ-OAQYLSRUSA-N
MW413.56 g/mol
LogP4.64
Rot. Bonds5

About 3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide

3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide (PubChem CID 143642103) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide
PubChem CID143642103
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide
SMILESCCC(=O)[C@@H](NC(=O)n1c(=O)n(CC2CCCCC2)c2c(C)cccc21)C(C)(C)C
InChIInChI=1S/C24H35N3O3/c1-6-19(28)21(24(3,4)5)25-22(29)27-18-14-10-11-16(2)20(18)26(23(27)30)15-17-12-8-7-9-13-17/h10-11,14,17,21H,6-9,12-13,15H2,1-5H3,(H,25,29)/t21-/m1/s1
InChIKeyOURKRNCOIKJKPJ-OAQYLSRUSA-N
XLogP4.64
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of 3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide (CID 143642103) is 3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for 3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for 3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide is CCC(=O)[C@@H](NC(=O)n1c(=O)n(CC2CCCCC2)c2c(C)cccc21)C(C)(C)C.
What is the InChIKey of 3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide?
The InChIKey is OURKRNCOIKJKPJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-6-19(28)21(24(3,4)5)25-22(29)27-18-14-10-11-16(2)20(18)26(23(27)30)15-17-12-8-7-9-13-17/h10-11,14,17,21H,6-9,12-13,15H2,1-5H3,(H,25,29)/t21-/m1/s1.
What are the key properties of 3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide?
3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide has a molecular weight of 413.56 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 143642103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).