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

C27H29N5O3 — CID 22336154

IUPAC3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NCc2cc(C=C)ccc2-c2ccc(C(=O)NCC(C)C)nc2C(=O)O)cc1
InChIInChI=1S/C27H29N5O3/c1-4-17-5-10-21(19(13-17)15-30-20-8-6-18(7-9-20)25(28)29)22-11-12-23(32-24(22)27(34)35)26(33)31-14-16(2)3/h4-13,16,30H,1,14-15H2,2-3H3,(H3,28,29)(H,31,33)(H,34,35)
InChIKeyQYHOKKADHWGROS-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.37
Rot. Bonds10

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

3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 22336154) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID22336154
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(NCc2cc(C=C)ccc2-c2ccc(C(=O)NCC(C)C)nc2C(=O)O)cc1
InChIInChI=1S/C27H29N5O3/c1-4-17-5-10-21(19(13-17)15-30-20-8-6-18(7-9-20)25(28)29)22-11-12-23(32-24(22)27(34)35)26(33)31-14-16(2)3/h4-13,16,30H,1,14-15H2,2-3H3,(H3,28,29)(H,31,33)(H,34,35)
InChIKeyQYHOKKADHWGROS-UHFFFAOYSA-N
XLogP4.37
TPSA141.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.37
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-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid (CID 22336154) is 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid is [H]/N=C(\N)c1ccc(NCc2cc(C=C)ccc2-c2ccc(C(=O)NCC(C)C)nc2C(=O)O)cc1.
What is the InChIKey of 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is QYHOKKADHWGROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-4-17-5-10-21(19(13-17)15-30-20-8-6-18(7-9-20)25(28)29)22-11-12-23(32-24(22)27(34)35)26(33)31-14-16(2)3/h4-13,16,30H,1,14-15H2,2-3H3,(H3,28,29)(H,31,33)(H,34,35).
What are the key properties of 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 471.56 g/mol, XLogP of 4.37, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 22336154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).