2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid

C32H41N3O5 — CID 134282667

About 2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid

2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid (PubChem CID 134282667) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is 2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 134282667
• Molecular Formula: C32H41N3O5
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.30
• IUPAC Name: 2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid
• SMILES: Cc1c(OCCCNC(Cc2cccnc2)C(=O)O)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C
• InChI: InChI=1S/C32H41N3O5/c1-23-27(28-10-4-12-31(24(28)2)40-19-7-16-35-17-13-26(36)22-35)9-3-11-30(23)39-18-6-15-34-29(32(37)38)20-25-8-5-14-33-21-25/h3-5,8-12,14,21,26,29,34,36H,6-7,13,15-20,22H2,1-2H3,(H,37,38)
• InChIKey: DBWUEBPEYOGSOM-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 104.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid (CID 134282667) is 2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for 2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for 2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid is Cc1c(OCCCNC(Cc2cccnc2)C(=O)O)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C.

What is the InChIKey of 2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid?

The InChIKey is DBWUEBPEYOGSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-23-27(28-10-4-12-31(24(28)2)40-19-7-16-35-17-13-26(36)22-35)9-3-11-30(23)39-18-6-15-34-29(32(37)38)20-25-8-5-14-33-21-25/h3-5,8-12,14,21,26,29,34,36H,6-7,13,15-20,22H2,1-2H3,(H,37,38).

What are the key properties of 2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid?

2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 547.70 g/mol, XLogP of 4.26, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 134282667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).