4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid

C37H38N2O5 — CID 140738392

About 4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid

4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid (PubChem CID 140738392) has the molecular formula C37H38N2O5 and a molecular weight of 590.72 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
• PubChem CID: 140738392
• Molecular Formula: C37H38N2O5
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.28
• IUPAC Name: 4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
• SMILES: [C-]#[N+]c1cccc([C@H](CN(CCCCC(=O)O)Cc2ccc(C(=O)O)cc2)OCc2ccc(CCc3ccccc3)cc2)c1
• InChI: InChI=1S/C37H38N2O5/c1-38-34-11-7-10-33(24-34)35(44-27-31-17-15-29(16-18-31)14-13-28-8-3-2-4-9-28)26-39(23-6-5-12-36(40)41)25-30-19-21-32(22-20-30)37(42)43/h2-4,7-11,15-22,24,35H,5-6,12-14,23,25-27H2,(H,40,41)(H,42,43)/t35-/m0/s1
• InChIKey: PZMSSZBGLLJHAK-DHUJRADRSA-N
• XLogP: 7.74
• TPSA: 91.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid (CID 140738392) is 4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid is [C-]#[N+]c1cccc([C@H](CN(CCCCC(=O)O)Cc2ccc(C(=O)O)cc2)OCc2ccc(CCc3ccccc3)cc2)c1.

What is the InChIKey of 4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid?

The InChIKey is PZMSSZBGLLJHAK-DHUJRADRSA-N. The full InChI is InChI=1S/C37H38N2O5/c1-38-34-11-7-10-33(24-34)35(44-27-31-17-15-29(16-18-31)14-13-28-8-3-2-4-9-28)26-39(23-6-5-12-36(40)41)25-30-19-21-32(22-20-30)37(42)43/h2-4,7-11,15-22,24,35H,5-6,12-14,23,25-27H2,(H,40,41)(H,42,43)/t35-/m0/s1.

What are the key properties of 4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid?

4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid has a molecular weight of 590.72 g/mol, XLogP of 7.74, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 140738392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).