2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid

C31H35N3O3 — CID 11547802

IUPAC2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid
SMILESCc1ccccc1-c1nc(C(=O)Nc2cccc(CC(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C31H35N3O3/c1-19-5-2-3-8-25(19)29-33-26(9-10-31-16-21-11-22(17-31)13-23(12-21)18-31)28(34-29)30(37)32-24-7-4-6-20(14-24)15-27(35)36/h2-8,14,21-23H,9-13,15-18H2,1H3,(H,32,37)(H,33,34)(H,35,36)
InChIKeyUAUAYXKIQBNMBX-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.41
Rot. Bonds8

About 2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid

2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid (PubChem CID 11547802) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid
PubChem CID11547802
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid
SMILESCc1ccccc1-c1nc(C(=O)Nc2cccc(CC(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C31H35N3O3/c1-19-5-2-3-8-25(19)29-33-26(9-10-31-16-21-11-22(17-31)13-23(12-21)18-31)28(34-29)30(37)32-24-7-4-6-20(14-24)15-27(35)36/h2-8,14,21-23H,9-13,15-18H2,1H3,(H,32,37)(H,33,34)(H,35,36)
InChIKeyUAUAYXKIQBNMBX-UHFFFAOYSA-N
XLogP6.41
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid (CID 11547802) is 2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid is Cc1ccccc1-c1nc(C(=O)Nc2cccc(CC(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid?
The InChIKey is UAUAYXKIQBNMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-19-5-2-3-8-25(19)29-33-26(9-10-31-16-21-11-22(17-31)13-23(12-21)18-31)28(34-29)30(37)32-24-7-4-6-20(14-24)15-27(35)36/h2-8,14,21-23H,9-13,15-18H2,1H3,(H,32,37)(H,33,34)(H,35,36).
What are the key properties of 2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid?
2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid has a molecular weight of 497.64 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 11547802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).