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

C33H34N2O5 — CID 122188924

IUPAC4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESO=C(NCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C33H34N2O5/c36-30(24-8-6-23(7-9-24)22-4-2-1-3-5-22)34-14-15-35-31(37)25-10-12-28(13-11-25)40-29-26-16-21-17-27(29)20-33(18-21,19-26)32(38)39/h1-13,21,26-27,29H,14-20H2,(H,34,36)(H,35,37)(H,38,39)
InChIKeyWLGUPSVJWVWDIP-UHFFFAOYSA-N
MW538.64 g/mol
LogP5.17
Rot. Bonds9

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

4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (PubChem CID 122188924) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is 4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
PubChem CID122188924
Molecular FormulaC33H34N2O5
Molecular Weight538.64 g/mol
Exact Mass538.25
IUPAC Name4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESO=C(NCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C33H34N2O5/c36-30(24-8-6-23(7-9-24)22-4-2-1-3-5-22)34-14-15-35-31(37)25-10-12-28(13-11-25)40-29-26-16-21-17-27(29)20-33(18-21,19-26)32(38)39/h1-13,21,26-27,29H,14-20H2,(H,34,36)(H,35,37)(H,38,39)
InChIKeyWLGUPSVJWVWDIP-UHFFFAOYSA-N
XLogP5.17
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (CID 122188924) is 4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is O=C(NCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1.
What is the InChIKey of 4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The InChIKey is WLGUPSVJWVWDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c36-30(24-8-6-23(7-9-24)22-4-2-1-3-5-22)34-14-15-35-31(37)25-10-12-28(13-11-25)40-29-26-16-21-17-27(29)20-33(18-21,19-26)32(38)39/h1-13,21,26-27,29H,14-20H2,(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
4-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid has a molecular weight of 538.64 g/mol, XLogP of 5.17, 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-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is sourced from PubChem (CID 122188924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).