4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid

C35H46N2O7 — CID 51340441

About 4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid

4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid (PubChem CID 51340441) has the molecular formula C35H46N2O7 and a molecular weight of 606.76 g/mol. Its IUPAC name is 4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
• PubChem CID: 51340441
• Molecular Formula: C35H46N2O7
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.33
• IUPAC Name: 4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
• SMILES: COc1ccc(C(NCCCOCCOCCOCCCNC(=O)CCC(=O)O)(c2ccccc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C35H46N2O7/c1-28-10-12-30(13-11-28)35(29-8-4-3-5-9-29,31-14-16-32(41-2)17-15-31)37-21-7-23-43-25-27-44-26-24-42-22-6-20-36-33(38)18-19-34(39)40/h3-5,8-17,37H,6-7,18-27H2,1-2H3,(H,36,38)(H,39,40)
• InChIKey: BHWPRSLJNVQWDF-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 115.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid (CID 51340441) is 4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid is COc1ccc(C(NCCCOCCOCCOCCCNC(=O)CCC(=O)O)(c2ccccc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid?

The InChIKey is BHWPRSLJNVQWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O7/c1-28-10-12-30(13-11-28)35(29-8-4-3-5-9-29,31-14-16-32(41-2)17-15-31)37-21-7-23-43-25-27-44-26-24-42-22-6-20-36-33(38)18-19-34(39)40/h3-5,8-17,37H,6-7,18-27H2,1-2H3,(H,36,38)(H,39,40).

What are the key properties of 4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid?

4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid has a molecular weight of 606.76 g/mol, XLogP of 4.70, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 51340441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).