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

C26H25N5O4 — CID 20631538

IUPAC3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCCC)nc2C(=O)O)cc1
InChIInChI=1S/C26H25N5O4/c1-3-13-29-25(33)21-12-11-19(22(31-21)26(34)35)18-10-5-15(4-2)14-20(18)24(32)30-17-8-6-16(7-9-17)23(27)28/h4-12,14H,2-3,13H2,1H3,(H3,27,28)(H,29,33)(H,30,32)(H,34,35)
InChIKeyTXLYHTXTCSJXJV-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.77
Rot. Bonds9

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

3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 20631538) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID20631538
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCCC)nc2C(=O)O)cc1
InChIInChI=1S/C26H25N5O4/c1-3-13-29-25(33)21-12-11-19(22(31-21)26(34)35)18-10-5-15(4-2)14-20(18)24(32)30-17-8-6-16(7-9-17)23(27)28/h4-12,14H,2-3,13H2,1H3,(H3,27,28)(H,29,33)(H,30,32)(H,34,35)
InChIKeyTXLYHTXTCSJXJV-UHFFFAOYSA-N
XLogP3.77
TPSA158.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.77
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

Avoralstat
CID 86566678
Substituted biphenyl derivative, 36x
CID 22336121
Substituted biphenyl derivative, 36ad
CID 22336181
Substituted biphenyl derivative, 36y
CID 44592693
Substituted biphenyl derivative, 36ae
CID 44592765
2-{2-[(4-Carbamimidoylphenyl)carbamoyl]-6-Methoxypyridin-3-Yl}-5-{[(2s)-1-Hydroxy-3,3-Dimethylbutan-2-Yl]carbamoyl}benzoic Acid
CID 6102731
4-[[6-[3-(Hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
CID 118191092
2-[2-[(4-Carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 10185526
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-(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-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid (CID 20631538) is 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCCC)nc2C(=O)O)cc1.
What is the InChIKey of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is TXLYHTXTCSJXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-3-13-29-25(33)21-12-11-19(22(31-21)26(34)35)18-10-5-15(4-2)14-20(18)24(32)30-17-8-6-16(7-9-17)23(27)28/h4-12,14H,2-3,13H2,1H3,(H3,27,28)(H,29,33)(H,30,32)(H,34,35).
What are the key properties of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid?
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 471.52 g/mol, XLogP of 3.77, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 20631538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).