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

C45H47N17O6 — CID 160672823

About 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[3-(4-carbamimidoylphenyl)propanoyl]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-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxylic acid (PubChem CID 160672823) has the molecular formula C45H47N17O6 and a molecular weight of 921.98 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-[3-(4-carbamimidoylphenyl)propanoyl]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-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxylic acid
• PubChem CID: 160672823
• Molecular Formula: C45H47N17O6
• Molecular Weight: 921.98 g/mol
• Exact Mass: 921.39
• IUPAC Name: 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxylic acid
• SMILES: [H]/N=C(\N)c1ccc(CCC(=O)c2nc(NCc3ccc(/C(N)=N/[H])cc3)c(C(=O)O)nc2N)cc1.[H]/N=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(=O)O)nc2NCc2ccc(/C(N)=N/[H])cc2)cc1
• InChI: InChI=1S/C23H24N8O3.C22H23N9O3/c24-19(25)14-6-1-12(2-7-14)5-10-16(32)17-21(28)30-18(23(33)34)22(31-17)29-11-13-3-8-15(9-4-13)20(26)27;23-17(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/h1-4,6-9H,5,10-11H2,(H3,24,25)(H3,26,27)(H2,28,30)(H,29,31)(H,33,34);1-8H,9-10H2,(H3,23,24)(H3,25,26)(H2,27,30)(H,28,31)(H,29,32)(H,33,34)
• InChIKey: RNDOWSPCZAIYBI-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 447.91 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.98
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	15
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-[3-(4-carbamimidoylphenyl)propanoyl]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-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxylic acid (CID 160672823) is 3-amino-6-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid;6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[3-(4-carbamimidoylphenyl)propanoyl]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-[3-(4-carbamimidoylphenyl)propanoyl]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-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxylic acid is [H]/N=C(\N)c1ccc(CCC(=O)c2nc(NCc3ccc(/C(N)=N/[H])cc3)c(C(=O)O)nc2N)cc1.[H]/N=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(=O)O)nc2NCc2ccc(/C(N)=N/[H])cc2)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-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxylic acid?

The InChIKey is RNDOWSPCZAIYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O3.C22H23N9O3/c24-19(25)14-6-1-12(2-7-14)5-10-16(32)17-21(28)30-18(23(33)34)22(31-17)29-11-13-3-8-15(9-4-13)20(26)27;23-17(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/h1-4,6-9H,5,10-11H2,(H3,24,25)(H3,26,27)(H2,28,30)(H,29,31)(H,33,34);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-[3-(4-carbamimidoylphenyl)propanoyl]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-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxylic acid has a molecular weight of 921.98 g/mol, XLogP of 2.62, 19 rotatable bonds, 15 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-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 160672823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).