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

C26H31N3O3 — CID 11541870

IUPAC3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nc(C3CC3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H31N3O3/c30-24(27-20-3-1-2-19(11-20)25(31)32)22-21(28-23(29-22)18-4-5-18)6-7-26-12-15-8-16(13-26)10-17(9-15)14-26/h1-3,11,15-18H,4-10,12-14H2,(H,27,30)(H,28,29)(H,31,32)
InChIKeyZFCACPUIPUTNRV-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.39
Rot. Bonds7

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

3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 11541870) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid
PubChem CID11541870
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nc(C3CC3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H31N3O3/c30-24(27-20-3-1-2-19(11-20)25(31)32)22-21(28-23(29-22)18-4-5-18)6-7-26-12-15-8-16(13-26)10-17(9-15)14-26/h1-3,11,15-18H,4-10,12-14H2,(H,27,30)(H,28,29)(H,31,32)
InChIKeyZFCACPUIPUTNRV-UHFFFAOYSA-N
XLogP5.39
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 11541870) is 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2nc(C3CC3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The InChIKey is ZFCACPUIPUTNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c30-24(27-20-3-1-2-19(11-20)25(31)32)22-21(28-23(29-22)18-4-5-18)6-7-26-12-15-8-16(13-26)10-17(9-15)14-26/h1-3,11,15-18H,4-10,12-14H2,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 433.55 g/mol, XLogP of 5.39, 7 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-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11541870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).