5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid

C33H39N3O3 — CID 11497371

IUPAC5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
SMILESCc1cc(C)c(-c2nc(C(=O)Nc3ccc(C)c(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIInChI=1S/C33H39N3O3/c1-18-9-20(3)28(21(4)10-18)30-35-27(7-8-33-15-22-11-23(16-33)13-24(12-22)17-33)29(36-30)31(37)34-25-6-5-19(2)26(14-25)32(38)39/h5-6,9-10,14,22-24H,7-8,11-13,15-17H2,1-4H3,(H,34,37)(H,35,36)(H,38,39)
InChIKeyMYYQAPSPAKFHPX-UHFFFAOYSA-N
MW525.69 g/mol
LogP7.41
Rot. Bonds7

About 5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid

5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid (PubChem CID 11497371) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
PubChem CID11497371
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Name5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
SMILESCc1cc(C)c(-c2nc(C(=O)Nc3ccc(C)c(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIInChI=1S/C33H39N3O3/c1-18-9-20(3)28(21(4)10-18)30-35-27(7-8-33-15-22-11-23(16-33)13-24(12-22)17-33)29(36-30)31(37)34-25-6-5-19(2)26(14-25)32(38)39/h5-6,9-10,14,22-24H,7-8,11-13,15-17H2,1-4H3,(H,34,37)(H,35,36)(H,38,39)
InChIKeyMYYQAPSPAKFHPX-UHFFFAOYSA-N
XLogP7.41
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid?
The IUPAC name of 5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid (CID 11497371) is 5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid is Cc1cc(C)c(-c2nc(C(=O)Nc3ccc(C)c(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1.
What is the InChIKey of 5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid?
The InChIKey is MYYQAPSPAKFHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-18-9-20(3)28(21(4)10-18)30-35-27(7-8-33-15-22-11-23(16-33)13-24(12-22)17-33)29(36-30)31(37)34-25-6-5-19(2)26(14-25)32(38)39/h5-6,9-10,14,22-24H,7-8,11-13,15-17H2,1-4H3,(H,34,37)(H,35,36)(H,38,39).
What are the key properties of 5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid?
5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid has a molecular weight of 525.69 g/mol, XLogP of 7.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 11497371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).