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

C44H46N18O6 — CID 162071190

IUPAC3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=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
InChIInChI=1S/C22H24N10O2.C22H22N8O4/c23-17(24)13-5-1-11(2-6-13)9-29-21(33)15-19(27)32-16(20(28)31-15)22(34)30-10-12-3-7-14(8-4-12)18(25)26;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/h1-8H,9-10H2,(H3,23,24)(H3,25,26)(H2,28,31)(H2,27,32)(H,29,33)(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)
InChIKeyZBCJIAFUOBYPCN-UHFFFAOYSA-N
MW922.97 g/mol
LogP1.73
Rot. Bonds18

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

3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide (PubChem CID 162071190) has the molecular formula C44H46N18O6 and a molecular weight of 922.97 g/mol. Its IUPAC name is 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide.

Molecular Properties

Compound Name3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide
PubChem CID162071190
Molecular FormulaC44H46N18O6
Molecular Weight922.97 g/mol
Exact Mass922.38
IUPAC Name3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=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
InChIInChI=1S/C22H24N10O2.C22H22N8O4/c23-17(24)13-5-1-11(2-6-13)9-29-21(33)15-19(27)32-16(20(28)31-15)22(34)30-10-12-3-7-14(8-4-12)18(25)26;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/h1-8H,9-10H2,(H3,23,24)(H3,25,26)(H2,28,31)(H2,27,32)(H,29,33)(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)
InChIKeyZBCJIAFUOBYPCN-UHFFFAOYSA-N
XLogP1.73
TPSA459.94 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.97
LogP ≤ 51.73
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide with MolForge

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Related Compounds

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-[(4-carbamimidoylphenyl)methylamino]-5-[[4-(N-iminocarbamimidoyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 143758306
3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine
CID 143758307
3-amino-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide
CID 143758309
3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 143758312
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
3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]pyrazine-2-carboxamide;3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazine-2-carboxylic acid;(2-fluorophenyl)methanamine
CID 158395354
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
5-acetyl-3,6-diamino-N-[(4-carbamimidoylphenyl)methyl]pyrazine-2-carboxamide;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;3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide;3,6-diamino-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
CID 159890348

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide?
The IUPAC name of 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide (CID 162071190) is 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide.
What is the SMILES notation for 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide?
The canonical SMILES for 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide is [H]/N=C(\N)c1ccc(CNC(=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-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide?
The InChIKey is ZBCJIAFUOBYPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N10O2.C22H22N8O4/c23-17(24)13-5-1-11(2-6-13)9-29-21(33)15-19(27)32-16(20(28)31-15)22(34)30-10-12-3-7-14(8-4-12)18(25)26;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/h1-8H,9-10H2,(H3,23,24)(H3,25,26)(H2,28,31)(H2,27,32)(H,29,33)(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-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide?
3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide 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 3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid;3,6-diamino-2-N,5-N-bis[(4-carbamimidoylphenyl)methyl]pyrazine-2,5-dicarboxamide is sourced from PubChem (CID 162071190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).