4-[4-[2-[[4-(2-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid

C34H36N2O5 — CID 122188931

IUPAC4-[4-[2-[[4-(2-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESCc1ccccc1-c1ccc(C(=O)NCCNC(=O)c2ccc(OC3C4CC5CC3CC(C(=O)O)(C5)C4)cc2)cc1
InChIInChI=1S/C34H36N2O5/c1-21-4-2-3-5-29(21)23-6-8-24(9-7-23)31(37)35-14-15-36-32(38)25-10-12-28(13-11-25)41-30-26-16-22-17-27(30)20-34(18-22,19-26)33(39)40/h2-13,22,26-27,30H,14-20H2,1H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyJNHUICIANQTFML-UHFFFAOYSA-N
MW552.67 g/mol
LogP5.48
Rot. Bonds9

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

4-[4-[2-[[4-(2-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (PubChem CID 122188931) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is 4-[4-[2-[[4-(2-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[[4-(2-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
PubChem CID122188931
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Name4-[4-[2-[[4-(2-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESCc1ccccc1-c1ccc(C(=O)NCCNC(=O)c2ccc(OC3C4CC5CC3CC(C(=O)O)(C5)C4)cc2)cc1
InChIInChI=1S/C34H36N2O5/c1-21-4-2-3-5-29(21)23-6-8-24(9-7-23)31(37)35-14-15-36-32(38)25-10-12-28(13-11-25)41-30-26-16-22-17-27(30)20-34(18-22,19-26)33(39)40/h2-13,22,26-27,30H,14-20H2,1H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyJNHUICIANQTFML-UHFFFAOYSA-N
XLogP5.48
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 55.48
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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Related Compounds

Adomeglivant
CID 91933867
(2s)-2-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic Acid
CID 25243830
(2r)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50925432
(2s)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50994601
3-[4-[(2,5-Dimethylphenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11562422
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11620429
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 11752564
3-[4-[(2-Cyanophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016733
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(2-methylphenoxy)methyl]phenyl}propanoic acid
CID 23016737
3-(2-((3-Methyl-1-(4-fluorophenyl)butyl)carbamoyl)-4-phenoxymethylphenyl)propanoic acid
CID 23016797
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(3-fluorophenoxy)methyl]phenyl}propanoic acid
CID 23016850
3-[4-[(3,4-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016869

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[4-(2-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[[4-(2-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (CID 122188931) is 4-[4-[2-[[4-(2-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[[4-(2-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[[4-(2-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is Cc1ccccc1-c1ccc(C(=O)NCCNC(=O)c2ccc(OC3C4CC5CC3CC(C(=O)O)(C5)C4)cc2)cc1.
What is the InChIKey of 4-[4-[2-[[4-(2-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The InChIKey is JNHUICIANQTFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-21-4-2-3-5-29(21)23-6-8-24(9-7-23)31(37)35-14-15-36-32(38)25-10-12-28(13-11-25)41-30-26-16-22-17-27(30)20-34(18-22,19-26)33(39)40/h2-13,22,26-27,30H,14-20H2,1H3,(H,35,37)(H,36,38)(H,39,40).
What are the key properties of 4-[4-[2-[[4-(2-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
4-[4-[2-[[4-(2-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid has a molecular weight of 552.67 g/mol, XLogP of 5.48, 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-methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is sourced from PubChem (CID 122188931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).