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

C36H39NO5 — CID 122533513

IUPAC4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)C[C@H](OCc1cccc(CCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C36H39NO5/c38-35(39)16-7-8-23-37(25-30-19-21-33(22-20-30)36(40)41)26-34(32-14-5-2-6-15-32)42-27-31-13-9-12-29(24-31)18-17-28-10-3-1-4-11-28/h1-6,9-15,19-22,24,34H,7-8,16-18,23,25-27H2,(H,38,39)(H,40,41)/t34-/m0/s1
InChIKeyYAWJMRCXXGRUSZ-UMSFTDKQSA-N
MW565.71 g/mol
LogP7.18
Rot. Bonds17

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

4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid (PubChem CID 122533513) has the molecular formula C36H39NO5 and a molecular weight of 565.71 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
PubChem CID122533513
Molecular FormulaC36H39NO5
Molecular Weight565.71 g/mol
Exact Mass565.28
IUPAC Name4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)C[C@H](OCc1cccc(CCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C36H39NO5/c38-35(39)16-7-8-23-37(25-30-19-21-33(22-20-30)36(40)41)26-34(32-14-5-2-6-15-32)42-27-31-13-9-12-29(24-31)18-17-28-10-3-1-4-11-28/h1-6,9-15,19-22,24,34H,7-8,16-18,23,25-27H2,(H,38,39)(H,40,41)/t34-/m0/s1
InChIKeyYAWJMRCXXGRUSZ-UMSFTDKQSA-N
XLogP7.18
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
CID 140738392
4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid
CID 144830150
4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid
CID 144830053
methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 122500995
4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid
CID 144830109
4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 72714827
4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
CID 23546291
4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid
CID 59265022
4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546295
methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
CID 122535095
4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546313
4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid
CID 134202832

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid (CID 122533513) is 4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid is O=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)C[C@H](OCc1cccc(CCc2ccccc2)c1)c1ccccc1.
What is the InChIKey of 4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid?
The InChIKey is YAWJMRCXXGRUSZ-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H39NO5/c38-35(39)16-7-8-23-37(25-30-19-21-33(22-20-30)36(40)41)26-34(32-14-5-2-6-15-32)42-27-31-13-9-12-29(24-31)18-17-28-10-3-1-4-11-28/h1-6,9-15,19-22,24,34H,7-8,16-18,23,25-27H2,(H,38,39)(H,40,41)/t34-/m0/s1.
What are the key properties of 4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid?
4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid has a molecular weight of 565.71 g/mol, XLogP of 7.18, 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-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122533513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).