3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid

C27H27N5O4 — CID 20826186

IUPAC3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCCC)nc2C(=O)O)c1
InChIInChI=1S/C27H27N5O4/c1-3-12-30-26(34)22-11-10-20(23(32-22)27(35)36)19-9-8-16(4-2)14-21(19)25(33)31-15-17-6-5-7-18(13-17)24(28)29/h4-11,13-14H,2-3,12,15H2,1H3,(H3,28,29)(H,30,34)(H,31,33)(H,35,36)
InChIKeyNRLORYFTBNCKMK-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.44
Rot. Bonds10

About 3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid

3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 20826186) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID20826186
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCCC)nc2C(=O)O)c1
InChIInChI=1S/C27H27N5O4/c1-3-12-30-26(34)22-11-10-20(23(32-22)27(35)36)19-9-8-16(4-2)14-21(19)25(33)31-15-17-6-5-7-18(13-17)24(28)29/h4-11,13-14H,2-3,12,15H2,1H3,(H3,28,29)(H,30,34)(H,31,33)(H,35,36)
InChIKeyNRLORYFTBNCKMK-UHFFFAOYSA-N
XLogP3.44
TPSA158.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Substituted biphenyl derivative, 36x
CID 22336121
Substituted biphenyl derivative, 36y
CID 44592693
2-{2-[(4-Carbamimidoylphenyl)carbamoyl]-6-Methoxypyridin-3-Yl}-5-{[(2s)-1-Hydroxy-3,3-Dimethylbutan-2-Yl]carbamoyl}benzoic Acid
CID 6102731
2-[2-[(4-Carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 10185526
6-((1-((R)-1-carboxy-2-phenylethylamino)-4-mercapto-1-oxobutan-2-yl)carbamoyl)picolinic acid
CID 44416876
6-((1-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-mercapto-1-oxobutan-2-yl)carbamoyl)picolinic acid
CID 44417193
4-(3-Benzamidophenyl)pyridine-2,6-dicarboxylic acid
CID 137639074
4-(3-(2-Phenylacetamido)phenyl)pyridine-2,6-dicarboxylic acid
CID 137658451
(3S)-3-[[6-(2,3-dimethylphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 57521311
(3S)-3-[[6-(2-fluoro-5-methylphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60141230
(3S)-3-(2-methylphenyl)-3-[(6-phenylpyridine-2-carbonyl)amino]propanoic acid
CID 60143146
(3S)-3-(2-methylphenyl)-3-[[6-(3-methylphenyl)pyridine-2-carbonyl]amino]propanoic acid
CID 68295125

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid (CID 20826186) is 3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid is [H]/N=C(\N)c1cccc(CNC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCCC)nc2C(=O)O)c1.
What is the InChIKey of 3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is NRLORYFTBNCKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-3-12-30-26(34)22-11-10-20(23(32-22)27(35)36)19-9-8-16(4-2)14-21(19)25(33)31-15-17-6-5-7-18(13-17)24(28)29/h4-11,13-14H,2-3,12,15H2,1H3,(H3,28,29)(H,30,34)(H,31,33)(H,35,36).
What are the key properties of 3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid?
3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 485.54 g/mol, XLogP of 3.44, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 20826186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).