3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid

C22H22N10O3 — CID 143758306

IUPAC3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(CNc2nc(C(=O)O)c(N)nc2C(=O)NCc2ccc(C(=N/[H])/N=N/[H])cc2)cc1
InChIInChI=1S/C22H22N10O3/c23-17(24)13-5-1-11(2-6-13)9-28-20-16(30-19(26)15(31-20)22(34)35)21(33)29-10-12-3-7-14(8-4-12)18(25)32-27/h1-8,25,27H,9-10H2,(H3,23,24)(H2,26,30)(H,28,31)(H,29,33)(H,34,35)/b25-18-,32-27+
InChIKeyLJHQMDMZOHCITH-NXOCXMGZSA-N
MW474.49 g/mol
LogP1.94
Rot. Bonds9

About 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid

3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 143758306) has the molecular formula C22H22N10O3 and a molecular weight of 474.49 g/mol. Its IUPAC name is 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
PubChem CID143758306
Molecular FormulaC22H22N10O3
Molecular Weight474.49 g/mol
Exact Mass474.19
IUPAC Name3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(CNc2nc(C(=O)O)c(N)nc2C(=O)NCc2ccc(C(=N/[H])/N=N/[H])cc2)cc1
InChIInChI=1S/C22H22N10O3/c23-17(24)13-5-1-11(2-6-13)9-28-20-16(30-19(26)15(31-20)22(34)35)21(33)29-10-12-3-7-14(8-4-12)18(25)32-27/h1-8,25,27H,9-10H2,(H3,23,24)(H2,26,30)(H,28,31)(H,29,33)(H,34,35)/b25-18-,32-27+
InChIKeyLJHQMDMZOHCITH-NXOCXMGZSA-N
XLogP1.94
TPSA240.16 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 51.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,5-Dibenzamidopyrazine-2,6-dicarboxylic acid
CID 10272694
3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide
CID 25177298
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
3-Amino-6-(6-oxo-1,6-dihydro-3-pyridyl)-5-phenyl-2-pyrazinecarboxylic acid
CID 69102420
3-Amino-6-(1-methyl-6-oxo-3-pyridinyl)-5-phenylpyrazine-2-carboxylic acid
CID 69103155
3-Amino-6-(1-isopropyl-6-oxo-1,6-dihydro-3-pyridyl)-5-phenyl-2-pyrazinecarboxylic acid
CID 69103454
3-Amino-6-(1-isopropyl-6-oxo-1,6-dihydro-3-pyridazinyl)-5-phenyl-2-pyrazinecarboxylic acid
CID 69333231
3-amino-6-(6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-5-phenylpyrazine-2-carboxylic acid
CID 69536925
3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid
CID 122688070

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid (CID 143758306) is 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid is [H]/N=C(\N)c1ccc(CNc2nc(C(=O)O)c(N)nc2C(=O)NCc2ccc(C(=N/[H])/N=N/[H])cc2)cc1.
What is the InChIKey of 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is LJHQMDMZOHCITH-NXOCXMGZSA-N. The full InChI is InChI=1S/C22H22N10O3/c23-17(24)13-5-1-11(2-6-13)9-28-20-16(30-19(26)15(31-20)22(34)35)21(33)29-10-12-3-7-14(8-4-12)18(25)32-27/h1-8,25,27H,9-10H2,(H3,23,24)(H2,26,30)(H,28,31)(H,29,33)(H,34,35)/b25-18-,32-27+.
What are the key properties of 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 474.49 g/mol, XLogP of 1.94, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 143758306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).