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

C44H46N18O6 — CID 158000422

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

3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 158000422) has the molecular formula C44H46N18O6 and a molecular weight of 922.97 g/mol. Its IUPAC name is 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
• PubChem CID: 158000422
• Molecular Formula: C44H46N18O6
• Molecular Weight: 922.97 g/mol
• Exact Mass: 922.38
• IUPAC Name: 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(=O)O)nc2NCc2ccc(/C(N)=N/[H])cc2)cc1.[H]/N=C(\N)c1ccc(CNC(=O)c2nc(NCc3ccc(/C(N)=N/[H])cc3)c(C(=O)O)nc2N)cc1
• InChI: InChI=1S/2C22H23N9O3/c23-17(24)13-5-1-11(2-6-13)9-28-20-16(30-19(27)15(31-20)22(33)34)21(32)29-10-12-3-7-14(8-4-12)18(25)26;23-17(24)13-5-1-11(2-6-13)9-28-20-16(22(33)34)30-19(27)15(31-20)21(32)29-10-12-3-7-14(8-4-12)18(25)26/h2*1-8H,9-10H2,(H3,23,24)(H3,25,26)(H2,27,30)(H,28,31)(H,29,32)(H,33,34)
• InChIKey: FDQYKYAHGRMTTM-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 459.94 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.97
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?

The IUPAC name of 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid (CID 158000422) is 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?

The canonical SMILES for 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid is [H]/N=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(=O)O)nc2NCc2ccc(/C(N)=N/[H])cc2)cc1.[H]/N=C(\N)c1ccc(CNC(=O)c2nc(NCc3ccc(/C(N)=N/[H])cc3)c(C(=O)O)nc2N)cc1.

What is the InChIKey of 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?

The InChIKey is FDQYKYAHGRMTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23N9O3/c23-17(24)13-5-1-11(2-6-13)9-28-20-16(30-19(27)15(31-20)22(33)34)21(32)29-10-12-3-7-14(8-4-12)18(25)26;23-17(24)13-5-1-11(2-6-13)9-28-20-16(22(33)34)30-19(27)15(31-20)21(32)29-10-12-3-7-14(8-4-12)18(25)26/h2*1-8H,9-10H2,(H3,23,24)(H3,25,26)(H2,27,30)(H,28,31)(H,29,32)(H,33,34).

What are the key properties of 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?

3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 922.97 g/mol, XLogP of 1.73, 18 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 158000422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).