4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid

C35H38N2O5 — CID 122188935

IUPAC4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESCc1cccc(C)c1-c1ccc(C(=O)NCCNC(=O)c2ccc(OC3C4CC5CC3CC(C(=O)O)(C5)C4)cc2)cc1
InChIInChI=1S/C35H38N2O5/c1-21-4-3-5-22(2)30(21)24-6-8-25(9-7-24)32(38)36-14-15-37-33(39)26-10-12-29(13-11-26)42-31-27-16-23-17-28(31)20-35(18-23,19-27)34(40)41/h3-13,23,27-28,31H,14-20H2,1-2H3,(H,36,38)(H,37,39)(H,40,41)
InChIKeyNUGYHMCKGBYXDD-UHFFFAOYSA-N
MW566.70 g/mol
LogP5.79
Rot. Bonds9

About 4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid

4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (PubChem CID 122188935) has the molecular formula C35H38N2O5 and a molecular weight of 566.70 g/mol. Its IUPAC name is 4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
PubChem CID122188935
Molecular FormulaC35H38N2O5
Molecular Weight566.70 g/mol
Exact Mass566.28
IUPAC Name4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESCc1cccc(C)c1-c1ccc(C(=O)NCCNC(=O)c2ccc(OC3C4CC5CC3CC(C(=O)O)(C5)C4)cc2)cc1
InChIInChI=1S/C35H38N2O5/c1-21-4-3-5-22(2)30(21)24-6-8-25(9-7-24)32(38)36-14-15-37-33(39)26-10-12-29(13-11-26)42-31-27-16-23-17-28(31)20-35(18-23,19-27)34(40)41/h3-13,23,27-28,31H,14-20H2,1-2H3,(H,36,38)(H,37,39)(H,40,41)
InChIKeyNUGYHMCKGBYXDD-UHFFFAOYSA-N
XLogP5.79
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (CID 122188935) is 4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is Cc1cccc(C)c1-c1ccc(C(=O)NCCNC(=O)c2ccc(OC3C4CC5CC3CC(C(=O)O)(C5)C4)cc2)cc1.
What is the InChIKey of 4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The InChIKey is NUGYHMCKGBYXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O5/c1-21-4-3-5-22(2)30(21)24-6-8-25(9-7-24)32(38)36-14-15-37-33(39)26-10-12-29(13-11-26)42-31-27-16-23-17-28(31)20-35(18-23,19-27)34(40)41/h3-13,23,27-28,31H,14-20H2,1-2H3,(H,36,38)(H,37,39)(H,40,41).
What are the key properties of 4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid has a molecular weight of 566.70 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[4-(2,6-dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is sourced from PubChem (CID 122188935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).