3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid

C23H21N5O4 — CID 18685392

IUPAC3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C)ccc2-c2ccc(C(=O)NC)nc2C(=O)O)cc1
InChIInChI=1S/C23H21N5O4/c1-12-3-8-15(16-9-10-18(22(30)26-2)28-19(16)23(31)32)17(11-12)21(29)27-14-6-4-13(5-7-14)20(24)25/h3-11H,1-2H3,(H3,24,25)(H,26,30)(H,27,29)(H,31,32)
InChIKeyNHLXWNSFLBQQTM-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.65
Rot. Bonds6

About 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid

3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 18685392) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID18685392
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C)ccc2-c2ccc(C(=O)NC)nc2C(=O)O)cc1
InChIInChI=1S/C23H21N5O4/c1-12-3-8-15(16-9-10-18(22(30)26-2)28-19(16)23(31)32)17(11-12)21(29)27-14-6-4-13(5-7-14)20(24)25/h3-11H,1-2H3,(H3,24,25)(H,26,30)(H,27,29)(H,31,32)
InChIKeyNHLXWNSFLBQQTM-UHFFFAOYSA-N
XLogP2.65
TPSA158.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.65
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, 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-{[(6-{[(4-Carboxyphenyl)amino]carbonyl}pyridin-2-yl)carbonyl]amino}benzoic acid
CID 22310672
3-[[6-[3-(Hydroxymethyl)phenyl]-3-methyl-pyridine-2-carbonyl]amino]-2,4-dimethyl-benzoic acid
CID 91810751
3-Benzyl-4-({[6-(Cyclohexylmethyl)pyridin-2-Yl]carbonyl}amino)benzoic Acid
CID 42628632
4-(3-Benzamidophenyl)pyridine-2,6-dicarboxylic acid
CID 137639074
4-(3-(2-Phenylacetamido)phenyl)pyridine-2,6-dicarboxylic acid
CID 137658451

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid (CID 18685392) is 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C)ccc2-c2ccc(C(=O)NC)nc2C(=O)O)cc1.
What is the InChIKey of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is NHLXWNSFLBQQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-12-3-8-15(16-9-10-18(22(30)26-2)28-19(16)23(31)32)17(11-12)21(29)27-14-6-4-13(5-7-14)20(24)25/h3-11H,1-2H3,(H3,24,25)(H,26,30)(H,27,29)(H,31,32).
What are the key properties of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid?
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of 2.65, 6 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-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 18685392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).