3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide

C45H47N17O6 — CID 158657977

About 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide

3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide (PubChem CID 158657977) has the molecular formula C45H47N17O6 and a molecular weight of 921.98 g/mol. Its IUPAC name is 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide
• PubChem CID: 158657977
• Molecular Formula: C45H47N17O6
• Molecular Weight: 921.98 g/mol
• Exact Mass: 921.39
• IUPAC Name: 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCC(=O)c2nc(N)c(C(=O)NCc3ccc(/C(N)=N/[H])cc3)nc2N)cc1.[H]/N=C(\N)c1ccc(CNc2nc(C(=O)O)c(NCc3ccc(/C(N)=N/[H])cc3)nc2C(=O)O)cc1
• InChI: InChI=1S/C23H25N9O2.C22H22N8O4/c24-19(25)14-6-1-12(2-7-14)5-10-16(33)17-21(28)32-18(22(29)31-17)23(34)30-11-13-3-8-15(9-4-13)20(26)27;23-17(24)13-5-1-11(2-6-13)9-27-19-15(21(31)32)30-20(16(29-19)22(33)34)28-10-12-3-7-14(8-4-12)18(25)26/h1-4,6-9H,5,10-11H2,(H3,24,25)(H3,26,27)(H2,28,32)(H2,29,31)(H,30,34);1-8H,9-10H2,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)(H,31,32)(H,33,34)
• InChIKey: ICJSSQATFOGPHG-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 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide (CID 158657977) is 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide is [H]/N=C(\N)c1ccc(CCC(=O)c2nc(N)c(C(=O)NCc3ccc(/C(N)=N/[H])cc3)nc2N)cc1.[H]/N=C(\N)c1ccc(CNc2nc(C(=O)O)c(NCc3ccc(/C(N)=N/[H])cc3)nc2C(=O)O)cc1.

What is the InChIKey of 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide?

The InChIKey is ICJSSQATFOGPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O2.C22H22N8O4/c24-19(25)14-6-1-12(2-7-14)5-10-16(33)17-21(28)32-18(22(29)31-17)23(34)30-11-13-3-8-15(9-4-13)20(26)27;23-17(24)13-5-1-11(2-6-13)9-27-19-15(21(31)32)30-20(16(29-19)22(33)34)28-10-12-3-7-14(8-4-12)18(25)26/h1-4,6-9H,5,10-11H2,(H3,24,25)(H3,26,27)(H2,28,32)(H2,29,31)(H,30,34);1-8H,9-10H2,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)(H,31,32)(H,33,34).

What are the key properties of 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide?

3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide 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 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]-5-[3-(4-carbamimidoylphenyl)propanoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 158657977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).