3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid

C28H31N5O4 — CID 22336130

IUPAC3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NCc2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC(C)C)nc2C(=O)O)cc1
InChIInChI=1S/C28H31N5O4/c1-5-17-12-19(15-31-20-8-6-18(7-9-20)26(29)30)22(13-24(17)37-4)21-10-11-23(33-25(21)28(35)36)27(34)32-14-16(2)3/h5-13,16,31H,1,14-15H2,2-4H3,(H3,29,30)(H,32,34)(H,35,36)
InChIKeyYBRPNWONIODGMX-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.38
Rot. Bonds11

About 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid

3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 22336130) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID22336130
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NCc2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC(C)C)nc2C(=O)O)cc1
InChIInChI=1S/C28H31N5O4/c1-5-17-12-19(15-31-20-8-6-18(7-9-20)26(29)30)22(13-24(17)37-4)21-10-11-23(33-25(21)28(35)36)27(34)32-14-16(2)3/h5-13,16,31H,1,14-15H2,2-4H3,(H3,29,30)(H,32,34)(H,35,36)
InChIKeyYBRPNWONIODGMX-UHFFFAOYSA-N
XLogP4.38
TPSA150.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.38
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

3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 22336140
4-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-N-(2-methylpropyl)benzamide
CID 11487905
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;propane
CID 142339378
3-[2-[(4-carbamimidoylanilino)methyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid
CID 18685389
4-[[5-ethenyl-2-(4-formyl-3-methylphenyl)-4-methoxyphenyl]methylamino]benzenecarboximidamide
CID 143445901
6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid
CID 142339437
propyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479808
[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479965
chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride
CID 155070328
sulfo 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 145022191
1-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479779
1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479890

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid (CID 22336130) is 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid is [H]/N=C(\N)c1ccc(NCc2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC(C)C)nc2C(=O)O)cc1.
What is the InChIKey of 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is YBRPNWONIODGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-5-17-12-19(15-31-20-8-6-18(7-9-20)26(29)30)22(13-24(17)37-4)21-10-11-23(33-25(21)28(35)36)27(34)32-14-16(2)3/h5-13,16,31H,1,14-15H2,2-4H3,(H3,29,30)(H,32,34)(H,35,36).
What are the key properties of 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 501.59 g/mol, XLogP of 4.38, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 22336130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).