2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid

C32H37N3O4 — CID 18405514

IUPAC2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid
SMILESCc1cc(C)c(-c2nc(C(=O)Nc3cccc(CC(=O)O)c3)c(COC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIInChI=1S/C32H37N3O4/c1-18-7-19(2)28(20(3)8-18)30-34-26(17-39-32-14-22-9-23(15-32)11-24(10-22)16-32)29(35-30)31(38)33-25-6-4-5-21(12-25)13-27(36)37/h4-8,12,22-24H,9-11,13-17H2,1-3H3,(H,33,38)(H,34,35)(H,36,37)
InChIKeyHCGXMOVAUJMBSY-UHFFFAOYSA-N
MW527.67 g/mol
LogP6.37
Rot. Bonds8

About 2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid

2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid (PubChem CID 18405514) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid
PubChem CID18405514
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Name2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid
SMILESCc1cc(C)c(-c2nc(C(=O)Nc3cccc(CC(=O)O)c3)c(COC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIInChI=1S/C32H37N3O4/c1-18-7-19(2)28(20(3)8-18)30-34-26(17-39-32-14-22-9-23(15-32)11-24(10-22)16-32)29(35-30)31(38)33-25-6-4-5-21(12-25)13-27(36)37/h4-8,12,22-24H,9-11,13-17H2,1-3H3,(H,33,38)(H,34,35)(H,36,37)
InChIKeyHCGXMOVAUJMBSY-UHFFFAOYSA-N
XLogP6.37
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid (CID 18405514) is 2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid is Cc1cc(C)c(-c2nc(C(=O)Nc3cccc(CC(=O)O)c3)c(COC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1.
What is the InChIKey of 2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid?
The InChIKey is HCGXMOVAUJMBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-18-7-19(2)28(20(3)8-18)30-34-26(17-39-32-14-22-9-23(15-32)11-24(10-22)16-32)29(35-30)31(38)33-25-6-4-5-21(12-25)13-27(36)37/h4-8,12,22-24H,9-11,13-17H2,1-3H3,(H,33,38)(H,34,35)(H,36,37).
What are the key properties of 2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid?
2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid has a molecular weight of 527.67 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 18405514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).