3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide

C31H38N14O2 — CID 176917508

About 3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide

3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide (PubChem CID 176917508) has the molecular formula C31H38N14O2 and a molecular weight of 638.74 g/mol. Its IUPAC name is 3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide
• PubChem CID: 176917508
• Molecular Formula: C31H38N14O2
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.33
• IUPAC Name: 3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide
• SMILES: [H]/N=C(\N)N/N=C(\C)c1ccc(CC)c(NC(=O)c2cccc(C(=O)Nc3cc(/C(C)=N/N/C(N)=N/[H])ccc3/C(C)=N/N/C(N)=N/[H])c2)c1
• InChI: InChI=1S/C31H38N14O2/c1-5-19-9-10-20(16(2)40-43-29(32)33)14-25(19)38-27(46)22-7-6-8-23(13-22)28(47)39-26-15-21(17(3)41-44-30(34)35)11-12-24(26)18(4)42-45-31(36)37/h6-15H,5H2,1-4H3,(H,38,46)(H,39,47)(H4,32,33,43)(H4,34,35,44)(H4,36,37,45)/b40-16+,41-17+,42-18+
• InChIKey: IWWSBHABZJDTLR-NJXXUYAGSA-N
• XLogP: 2.37
• TPSA: 280.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide (CID 176917508) is 3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide is [H]/N=C(\N)N/N=C(\C)c1ccc(CC)c(NC(=O)c2cccc(C(=O)Nc3cc(/C(C)=N/N/C(N)=N/[H])ccc3/C(C)=N/N/C(N)=N/[H])c2)c1.

What is the InChIKey of 3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide?

The InChIKey is IWWSBHABZJDTLR-NJXXUYAGSA-N. The full InChI is InChI=1S/C31H38N14O2/c1-5-19-9-10-20(16(2)40-43-29(32)33)14-25(19)38-27(46)22-7-6-8-23(13-22)28(47)39-26-15-21(17(3)41-44-30(34)35)11-12-24(26)18(4)42-45-31(36)37/h6-15H,5H2,1-4H3,(H,38,46)(H,39,47)(H4,32,33,43)(H4,34,35,44)(H4,36,37,45)/b40-16+,41-17+,42-18+.

What are the key properties of 3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide?

3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide has a molecular weight of 638.74 g/mol, XLogP of 2.37, 11 rotatable bonds, 11 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 176917508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).