2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid

C35H29N3O3 — CID 101227294

IUPAC2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid
SMILESO=C(Nc1ccccc1/C(=N/C(Cc1ccccc1)(Cc1ccccc1)C(=O)O)c1ccccc1)c1ccccn1
InChIInChI=1S/C35H29N3O3/c39-33(31-22-12-13-23-36-31)37-30-21-11-10-20-29(30)32(28-18-8-3-9-19-28)38-35(34(40)41,24-26-14-4-1-5-15-26)25-27-16-6-2-7-17-27/h1-23H,24-25H2,(H,37,39)(H,40,41)/b38-32+
InChIKeyBOFXBOYKSGQOHK-WAQNPYFYSA-N
MW539.64 g/mol
LogP6.48
Rot. Bonds10

About 2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid

2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid (PubChem CID 101227294) has the molecular formula C35H29N3O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid
PubChem CID101227294
Molecular FormulaC35H29N3O3
Molecular Weight539.64 g/mol
Exact Mass539.22
IUPAC Name2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid
SMILESO=C(Nc1ccccc1/C(=N/C(Cc1ccccc1)(Cc1ccccc1)C(=O)O)c1ccccc1)c1ccccn1
InChIInChI=1S/C35H29N3O3/c39-33(31-22-12-13-23-36-31)37-30-21-11-10-20-29(30)32(28-18-8-3-9-19-28)38-35(34(40)41,24-26-14-4-1-5-15-26)25-27-16-6-2-7-17-27/h1-23H,24-25H2,(H,37,39)(H,40,41)/b38-32+
InChIKeyBOFXBOYKSGQOHK-WAQNPYFYSA-N
XLogP6.48
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]butanoic acid
CID 11294394
2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid
CID 3470056
(Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
CID 53475075
(Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
CID 53475166
2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid
CID 10983297
N-[2-(pyridine-2-carbonylamino)phenyl]pyridine-2-carboxamide;ruthenium(2+);dichloride
CID 46845295
(Z)-2-[bis(4-fluorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
CID 53475255
N-(2-carbamothioylphenyl)pyridine-2-carboxamide
CID 24701542
N-[2-(pyridine-3-carbonylamino)phenyl]pyridine-2-carboxamide
CID 108925361
2-hydroxy-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 6262559
3-[(2-hydroxybenzoyl)amino]-4-(pyridine-2-carbonylamino)benzoic acid
CID 154791964
N-[2-(aminomethyl)phenyl]pyridine-2-carboxamide
CID 16773462

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid (CID 101227294) is 2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid is O=C(Nc1ccccc1/C(=N/C(Cc1ccccc1)(Cc1ccccc1)C(=O)O)c1ccccc1)c1ccccn1.
What is the InChIKey of 2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid?
The InChIKey is BOFXBOYKSGQOHK-WAQNPYFYSA-N. The full InChI is InChI=1S/C35H29N3O3/c39-33(31-22-12-13-23-36-31)37-30-21-11-10-20-29(30)32(28-18-8-3-9-19-28)38-35(34(40)41,24-26-14-4-1-5-15-26)25-27-16-6-2-7-17-27/h1-23H,24-25H2,(H,37,39)(H,40,41)/b38-32+.
What are the key properties of 2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid?
2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid has a molecular weight of 539.64 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-phenyl-2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid is sourced from PubChem (CID 101227294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).