5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid

C21H22N2O5 — CID 20631523

IUPAC5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid
SMILESC=Cc1ccc(-c2ccc(C(=O)NCC(C)C)nc2C(=O)OC)c(C(=O)O)c1
InChIInChI=1S/C21H22N2O5/c1-5-13-6-7-14(16(10-13)20(25)26)15-8-9-17(19(24)22-11-12(2)3)23-18(15)21(27)28-4/h5-10,12H,1,11H2,2-4H3,(H,22,24)(H,25,26)
InChIKeySDOULTNJLFQSDT-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.26
Rot. Bonds7

About 5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid

5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid (PubChem CID 20631523) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid
PubChem CID20631523
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid
SMILESC=Cc1ccc(-c2ccc(C(=O)NCC(C)C)nc2C(=O)OC)c(C(=O)O)c1
InChIInChI=1S/C21H22N2O5/c1-5-13-6-7-14(16(10-13)20(25)26)15-8-9-17(19(24)22-11-12(2)3)23-18(15)21(27)28-4/h5-10,12H,1,11H2,2-4H3,(H,22,24)(H,25,26)
InChIKeySDOULTNJLFQSDT-UHFFFAOYSA-N
XLogP3.26
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
2-[2-(Benzylcarbamoyl)-5-(3,4-dimethylphenyl)-3,6-dimethyl-4-pyridyl]-2-tert-butoxy-acetic acid
CID 145656277
2-{2-[(3-Carbamoylphenyl)carbamoyl]-6-Methoxypyridin-3-Yl}-5-{[(2s)-1-Hydroxy-3,3-Dimethylbutan-2-Yl]carbamoyl}benzoic Acid
CID 71660643
2-[2-[(4-Carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 10185526
3-[[6-[3-(Hydroxymethyl)phenyl]-3-methyl-pyridine-2-carbonyl]amino]-2,4-dimethyl-benzoic acid
CID 91810751
2-[2-[(3-Carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 72164202
Vertilecanin B methy ester
CID 10709335
(3S)-3-[[6-(2,3-dimethylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 60141377
(3S)-3-[[5-methoxy-6-(4-methylphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60141938
(3S)-3-[[5-methoxy-6-(3-methylphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60141939
(3S)-3-[[6-(2,3-dimethylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60142079
(3S)-3-[[6-(2,4-dimethylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 68379669

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid (CID 20631523) is 5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid is C=Cc1ccc(-c2ccc(C(=O)NCC(C)C)nc2C(=O)OC)c(C(=O)O)c1.
What is the InChIKey of 5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid?
The InChIKey is SDOULTNJLFQSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-5-13-6-7-14(16(10-13)20(25)26)15-8-9-17(19(24)22-11-12(2)3)23-18(15)21(27)28-4/h5-10,12H,1,11H2,2-4H3,(H,22,24)(H,25,26).
What are the key properties of 5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid?
5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 20631523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).