4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid

C28H27N5O5 — CID 91663278

IUPAC4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2cc(C(=O)NCC3CC3)ncc2C(=O)O)cc1
InChIInChI=1S/C28H27N5O5/c1-3-16-10-21(26(34)33-18-8-6-17(7-9-18)25(29)30)20(12-24(16)38-2)19-11-23(31-14-22(19)28(36)37)27(35)32-13-15-4-5-15/h3,6-12,14-15H,1,4-5,13H2,2H3,(H3,29,30)(H,32,35)(H,33,34)(H,36,37)
InChIKeyYZGCMVSEQOLHJE-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.77
Rot. Bonds10

About 4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid

4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid (PubChem CID 91663278) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid
PubChem CID91663278
Molecular FormulaC28H27N5O5
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Name4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2cc(C(=O)NCC3CC3)ncc2C(=O)O)cc1
InChIInChI=1S/C28H27N5O5/c1-3-16-10-21(26(34)33-18-8-6-17(7-9-18)25(29)30)20(12-24(16)38-2)19-11-23(31-14-22(19)28(36)37)27(35)32-13-15-4-5-15/h3,6-12,14-15H,1,4-5,13H2,2H3,(H3,29,30)(H,32,35)(H,33,34)(H,36,37)
InChIKeyYZGCMVSEQOLHJE-UHFFFAOYSA-N
XLogP3.77
TPSA167.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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
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
2-[2-[(3-Carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 72164202
6-[[3-[3-[3-Fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
CID 155288175
Methyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
CID 155379329
6-[[3-[3-[4-(Aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
CID 155379431
Methyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
CID 155379480
Methyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
CID 155379482
2-[[6-[[3-[3-[4-(Aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid
CID 155379563
6-[[3-[3-[4-(Aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
CID 155379429
2-(6-((Cyclopropylmethyl)carbamoyl)-2-(methoxycarbonyl)pyridin-3-yl)-4-methoxy-5vinylbenzoic acid
CID 118878580

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid?
The IUPAC name of 4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid (CID 91663278) is 4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2cc(C(=O)NCC3CC3)ncc2C(=O)O)cc1.
What is the InChIKey of 4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid?
The InChIKey is YZGCMVSEQOLHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-3-16-10-21(26(34)33-18-8-6-17(7-9-18)25(29)30)20(12-24(16)38-2)19-11-23(31-14-22(19)28(36)37)27(35)32-13-15-4-5-15/h3,6-12,14-15H,1,4-5,13H2,2H3,(H3,29,30)(H,32,35)(H,33,34)(H,36,37).
What are the key properties of 4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid?
4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid has a molecular weight of 513.55 g/mol, XLogP of 3.77, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 91663278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).