3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid

C32H31N3O4 — CID 69427382

IUPAC3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
SMILESCC(CN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccccn1)c1ccccc1
InChIInChI=1S/C32H31N3O4/c1-23(24-11-3-2-4-12-24)22-35(20-18-30(36)37)32(39)29-17-8-6-15-27(29)26-14-5-7-16-28(26)31(38)34-21-25-13-9-10-19-33-25/h2-17,19,23H,18,20-22H2,1H3,(H,34,38)(H,36,37)
InChIKeyBMYNAFQHDZXHKR-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.40
Rot. Bonds11

About 3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid

3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 69427382) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
PubChem CID69427382
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
SMILESCC(CN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccccn1)c1ccccc1
InChIInChI=1S/C32H31N3O4/c1-23(24-11-3-2-4-12-24)22-35(20-18-30(36)37)32(39)29-17-8-6-15-27(29)26-14-5-7-16-28(26)31(38)34-21-25-13-9-10-19-33-25/h2-17,19,23H,18,20-22H2,1H3,(H,34,38)(H,36,37)
InChIKeyBMYNAFQHDZXHKR-UHFFFAOYSA-N
XLogP5.40
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid
CID 69430275
3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69427761
3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid
CID 69430270
3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid
CID 69430244
3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid
CID 69429042
2-(1-oxopropan-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 173269959
3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69431187
3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428930
2-acetamido-N-(pyridin-2-ylmethyl)benzamide
CID 783556
2-(phenoxymethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 24512524
2-(2,2-dipyridin-3-ylethyl)-3-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 66829680
N'-(1-phenylethyl)-N-(pyridin-2-ylmethyl)oxamide
CID 3136532

Frequently Asked Questions

What is the IUPAC name of 3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid (CID 69427382) is 3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid is CC(CN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccccn1)c1ccccc1.
What is the InChIKey of 3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is BMYNAFQHDZXHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-23(24-11-3-2-4-12-24)22-35(20-18-30(36)37)32(39)29-17-8-6-15-27(29)26-14-5-7-16-28(26)31(38)34-21-25-13-9-10-19-33-25/h2-17,19,23H,18,20-22H2,1H3,(H,34,38)(H,36,37).
What are the key properties of 3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 521.62 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69427382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).