methyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate

C28H31N5O3 — CID 20826203

IUPACmethyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(NCc2cc(C=C)ccc2-c2ccc(C(=O)NCC(C)C)nc2C(=O)OC)cc1
InChIInChI=1S/C28H31N5O3/c1-5-18-6-11-22(20(14-18)16-31-21-9-7-19(8-10-21)26(29)30)23-12-13-24(27(34)32-15-17(2)3)33-25(23)28(35)36-4/h5-14,17,31H,1,15-16H2,2-4H3,(H3,29,30)(H,32,34)
InChIKeyLYCZYVAXLVEXMJ-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.46
Rot. Bonds10

About methyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate

methyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate (PubChem CID 20826203) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is methyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
PubChem CID20826203
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Namemethyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(NCc2cc(C=C)ccc2-c2ccc(C(=O)NCC(C)C)nc2C(=O)OC)cc1
InChIInChI=1S/C28H31N5O3/c1-5-18-6-11-22(20(14-18)16-31-21-9-7-19(8-10-21)26(29)30)23-12-13-24(27(34)32-15-17(2)3)33-25(23)28(35)36-4/h5-14,17,31H,1,15-16H2,2-4H3,(H3,29,30)(H,32,34)
InChIKeyLYCZYVAXLVEXMJ-UHFFFAOYSA-N
XLogP4.46
TPSA130.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.46
H-Bond Donors ≤ 54
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

2-{2-[(4-Carbamimidoylphenyl)carbamoyl]-6-Methoxypyridin-3-Yl}-5-{[(2s)-1-Hydroxy-3,3-Dimethylbutan-2-Yl]carbamoyl}benzoic Acid
CID 6102731
ethyl 5-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-6-methylpyridine-2-carboxylate
CID 91667569
Methyl 6-[(4-methylphenyl)carbamoyl]pyridine-2-carboxylate
CID 3243117
2-[2-[(4-Carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 10185526
Methyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate
CID 46394483
methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate
CID 155529531
methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate
CID 155554626
Methyl 1-[2-fluoro-5-(methylcarbamoyl)phenyl]isoquinoline-3-carboxylate
CID 176432705
Methyl 6-[(2,3-dimethylphenyl)carbamoyl]pyridine-2-carboxylate
CID 46394477
Methyl 6-[(2,5-dimethylphenyl)carbamoyl]pyridine-2-carboxylate
CID 46394489
Methyl 6-[(3,4-dimethylphenyl)carbamoyl]pyridine-2-carboxylate
CID 46394492
Methyl 6-[(3,5-dimethylphenyl)carbamoyl]pyridine-2-carboxylate
CID 46394493

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate (CID 20826203) is methyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate is [H]/N=C(\N)c1ccc(NCc2cc(C=C)ccc2-c2ccc(C(=O)NCC(C)C)nc2C(=O)OC)cc1.
What is the InChIKey of methyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is LYCZYVAXLVEXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-5-18-6-11-22(20(14-18)16-31-21-9-7-19(8-10-21)26(29)30)23-12-13-24(27(34)32-15-17(2)3)33-25(23)28(35)36-4/h5-14,17,31H,1,15-16H2,2-4H3,(H3,29,30)(H,32,34).
What are the key properties of methyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate?
methyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 4.46, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 20826203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).