6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid

C23H24N8O3 — CID 161209574

IUPAC6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(CCc2nc(C(=O)NCc3ccc(/C(N)=N/[H])cc3)c(N)nc2C(=O)O)cc1
InChIInChI=1S/C23H24N8O3/c24-19(25)14-6-1-12(2-7-14)5-10-16-17(23(33)34)31-21(28)18(30-16)22(32)29-11-13-3-8-15(9-4-13)20(26)27/h1-4,6-9H,5,10-11H2,(H3,24,25)(H3,26,27)(H2,28,31)(H,29,32)(H,33,34)
InChIKeyOJXFEIHSMYOCTR-UHFFFAOYSA-N
MW460.50 g/mol
LogP1.04
Rot. Bonds9

About 6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid

6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 161209574) has the molecular formula C23H24N8O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
PubChem CID161209574
Molecular FormulaC23H24N8O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(CCc2nc(C(=O)NCc3ccc(/C(N)=N/[H])cc3)c(N)nc2C(=O)O)cc1
InChIInChI=1S/C23H24N8O3/c24-19(25)14-6-1-12(2-7-14)5-10-16-17(23(33)34)31-21(28)18(30-16)22(32)29-11-13-3-8-15(9-4-13)20(26)27/h1-4,6-9H,5,10-11H2,(H3,24,25)(H3,26,27)(H2,28,31)(H,29,32)(H,33,34)
InChIKeyOJXFEIHSMYOCTR-UHFFFAOYSA-N
XLogP1.04
TPSA217.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 51.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 60142488
4-(5-Amino-6-(phenylcarbamoyl)pyrazin-2-yl)benzoic acid
CID 46833744
3,6-Diamino-5-(4-carboxyphenyl)pyrazine-2-carboxylic acid
CID 24768043
3,6-Bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid
CID 25177299
6-Amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
CID 25177300
3-Amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
CID 25177372
3,6-Diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
CID 25177373
4-[5-Amino-6-[(methylamino)carbonyl]-2-pyrazinyl]benzoic acid
CID 59471917
2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid
CID 66675193
3-Amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
CID 68650248
3-Amino-6-(6-oxo-1,6-dihydro-3-pyridyl)-5-phenyl-2-pyrazinecarboxylic acid
CID 69102420
4-[3-[Bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid
CID 70849817

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid (CID 161209574) is 6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid is [H]/N=C(\N)c1ccc(CCc2nc(C(=O)NCc3ccc(/C(N)=N/[H])cc3)c(N)nc2C(=O)O)cc1.
What is the InChIKey of 6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is OJXFEIHSMYOCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O3/c24-19(25)14-6-1-12(2-7-14)5-10-16-17(23(33)34)31-21(28)18(30-16)22(32)29-11-13-3-8-15(9-4-13)20(26)27/h1-4,6-9H,5,10-11H2,(H3,24,25)(H3,26,27)(H2,28,31)(H,29,32)(H,33,34).
What are the key properties of 6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 460.50 g/mol, XLogP of 1.04, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[2-(4-carbamimidoylphenyl)ethyl]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 161209574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).