3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid

C27H35N3O3 — CID 11568611

IUPAC3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCC(C)(C)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C27H35N3O3/c1-26(2,3)25-29-21(7-8-27-13-16-9-17(14-27)11-18(10-16)15-27)22(30-25)23(31)28-20-6-4-5-19(12-20)24(32)33/h4-6,12,16-18H,7-11,13-15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyHKBYMWFROSMGAG-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.81
Rot. Bonds6

About 3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid

3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 11568611) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid
PubChem CID11568611
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCC(C)(C)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C27H35N3O3/c1-26(2,3)25-29-21(7-8-27-13-16-9-17(14-27)11-18(10-16)15-27)22(30-25)23(31)28-20-6-4-5-19(12-20)24(32)33/h4-6,12,16-18H,7-11,13-15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyHKBYMWFROSMGAG-UHFFFAOYSA-N
XLogP5.81
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{[5-(adamantan-1-yloxymethyl)-2-cyclohexyl-1H-imidazole-4-carbonyl]-amino}-benzoic acid
CID 9832467
3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11498528
5-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
CID 11555184
3-[[5-(cycloheptylmethyl)-2-naphthalen-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 9869202
3-[[5-(2-cyclohexylethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11495719
5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
CID 11497371
5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-(dimethylamino)benzoic acid
CID 11505870
5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid
CID 11511706
3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11513177
3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopentyl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11518283
3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11539356
3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11540160

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 11568611) is 3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid is CC(C)(C)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The InChIKey is HKBYMWFROSMGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-26(2,3)25-29-21(7-8-27-13-16-9-17(14-27)11-18(10-16)15-27)22(30-25)23(31)28-20-6-4-5-19(12-20)24(32)33/h4-6,12,16-18H,7-11,13-15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 449.60 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(1-adamantyl)ethyl]-2-tert-butyl-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11568611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).