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

C25H30FN3O3 — CID 18405622

IUPAC3-[[5-[2-(1-adamantyl)ethyl]-2-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1nc(-c2ccccc2F)[nH]c1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H30FN3O3/c26-19-4-2-1-3-18(19)23-28-20(22(29-23)24(32)27-8-6-21(30)31)5-7-25-12-15-9-16(13-25)11-17(10-15)14-25/h1-4,15-17H,5-14H2,(H,27,32)(H,28,29)(H,30,31)
InChIKeyDNYDXFPSTHZUJF-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.57
Rot. Bonds8

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

3-[[5-[2-(1-adamantyl)ethyl]-2-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid (PubChem CID 18405622) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-(1-adamantyl)ethyl]-2-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid
PubChem CID18405622
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name3-[[5-[2-(1-adamantyl)ethyl]-2-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1nc(-c2ccccc2F)[nH]c1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H30FN3O3/c26-19-4-2-1-3-18(19)23-28-20(22(29-23)24(32)27-8-6-21(30)31)5-7-25-12-15-9-16(13-25)11-17(10-15)14-25/h1-4,15-17H,5-14H2,(H,27,32)(H,28,29)(H,30,31)
InChIKeyDNYDXFPSTHZUJF-UHFFFAOYSA-N
XLogP4.57
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.57
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-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid (CID 18405622) is 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1nc(-c2ccccc2F)[nH]c1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid?
The InChIKey is DNYDXFPSTHZUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c26-19-4-2-1-3-18(19)23-28-20(22(29-23)24(32)27-8-6-21(30)31)5-7-25-12-15-9-16(13-25)11-17(10-15)14-25/h1-4,15-17H,5-14H2,(H,27,32)(H,28,29)(H,30,31).
What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid?
3-[[5-[2-(1-adamantyl)ethyl]-2-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid has a molecular weight of 439.53 g/mol, XLogP of 4.57, 8 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-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 18405622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).