3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid

C27H27N5O4 — CID 22336132

IUPAC3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCC(C)C)nc2C(=O)O)cc1
InChIInChI=1S/C27H27N5O4/c1-4-16-5-10-19(21(13-16)25(33)31-18-8-6-17(7-9-18)24(28)29)20-11-12-22(32-23(20)27(35)36)26(34)30-14-15(2)3/h4-13,15H,1,14H2,2-3H3,(H3,28,29)(H,30,34)(H,31,33)(H,35,36)
InChIKeyIIUILEREGIGGAP-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.01
Rot. Bonds9

About 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid

3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 22336132) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID22336132
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCC(C)C)nc2C(=O)O)cc1
InChIInChI=1S/C27H27N5O4/c1-4-16-5-10-19(21(13-16)25(33)31-18-8-6-17(7-9-18)24(28)29)20-11-12-22(32-23(20)27(35)36)26(34)30-14-15(2)3/h4-13,15H,1,14H2,2-3H3,(H3,28,29)(H,30,34)(H,31,33)(H,35,36)
InChIKeyIIUILEREGIGGAP-UHFFFAOYSA-N
XLogP4.01
TPSA158.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid (CID 22336132) is 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)ccc2-c2ccc(C(=O)NCC(C)C)nc2C(=O)O)cc1.
What is the InChIKey of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is IIUILEREGIGGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-4-16-5-10-19(21(13-16)25(33)31-18-8-6-17(7-9-18)24(28)29)20-11-12-22(32-23(20)27(35)36)26(34)30-14-15(2)3/h4-13,15H,1,14H2,2-3H3,(H3,28,29)(H,30,34)(H,31,33)(H,35,36).
What are the key properties of 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 485.54 g/mol, XLogP of 4.01, 9 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-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 22336132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).