3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid

C30H34N4O3 — CID 18405495

IUPAC3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid
SMILESCc1ccccc1-c1nc(NC(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C30H34N4O3/c1-18-5-2-3-8-24(18)26-32-25(9-10-30-15-19-11-20(16-30)13-21(12-19)17-30)27(33-26)34-29(37)31-23-7-4-6-22(14-23)28(35)36/h2-8,14,19-21H,9-13,15-17H2,1H3,(H,32,33)(H,35,36)(H2,31,34,37)
InChIKeyJSIDYTCYWGOZTI-UHFFFAOYSA-N
MW498.63 g/mol
LogP6.88
Rot. Bonds7

About 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid

3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid (PubChem CID 18405495) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid
PubChem CID18405495
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid
SMILESCc1ccccc1-c1nc(NC(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C30H34N4O3/c1-18-5-2-3-8-24(18)26-32-25(9-10-30-15-19-11-20(16-30)13-21(12-19)17-30)27(33-26)34-29(37)31-23-7-4-6-22(14-23)28(35)36/h2-8,14,19-21H,9-13,15-17H2,1H3,(H,32,33)(H,35,36)(H2,31,34,37)
InChIKeyJSIDYTCYWGOZTI-UHFFFAOYSA-N
XLogP6.88
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid (CID 18405495) is 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid is Cc1ccccc1-c1nc(NC(=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-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid?
The InChIKey is JSIDYTCYWGOZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-18-5-2-3-8-24(18)26-32-25(9-10-30-15-19-11-20(16-30)13-21(12-19)17-30)27(33-26)34-29(37)31-23-7-4-6-22(14-23)28(35)36/h2-8,14,19-21H,9-13,15-17H2,1H3,(H,32,33)(H,35,36)(H2,31,34,37).
What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid?
3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid has a molecular weight of 498.63 g/mol, XLogP of 6.88, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 18405495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).