4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid

C34H43NO7 — CID 91010967

About 4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid

4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid (PubChem CID 91010967) has the molecular formula C34H43NO7 and a molecular weight of 577.72 g/mol. Its IUPAC name is 4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid
• PubChem CID: 91010967
• Molecular Formula: C34H43NO7
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.30
• IUPAC Name: 4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid
• SMILES: Cc1ccc(C23CC4CC(CC(C(=O)NCCc5ccc(OCCCC(=O)O)c(OCCCC(=O)O)c5)(C4)C2)C3)cc1
• InChI: InChI=1S/C34H43NO7/c1-23-6-9-27(10-7-23)33-18-25-16-26(19-33)21-34(20-25,22-33)32(40)35-13-12-24-8-11-28(41-14-2-4-30(36)37)29(17-24)42-15-3-5-31(38)39/h6-11,17,25-26H,2-5,12-16,18-22H2,1H3,(H,35,40)(H,36,37)(H,38,39)
• InChIKey: BHRGESNSVWORGL-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid (CID 91010967) is 4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid is Cc1ccc(C23CC4CC(CC(C(=O)NCCc5ccc(OCCCC(=O)O)c(OCCCC(=O)O)c5)(C4)C2)C3)cc1.

What is the InChIKey of 4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid?

The InChIKey is BHRGESNSVWORGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO7/c1-23-6-9-27(10-7-23)33-18-25-16-26(19-33)21-34(20-25,22-33)32(40)35-13-12-24-8-11-28(41-14-2-4-30(36)37)29(17-24)42-15-3-5-31(38)39/h6-11,17,25-26H,2-5,12-16,18-22H2,1H3,(H,35,40)(H,36,37)(H,38,39).

What are the key properties of 4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid?

4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid has a molecular weight of 577.72 g/mol, XLogP of 5.68, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid is sourced from PubChem (CID 91010967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).