3-amino-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide

C26H31N9O2 — CID 143758309

About 3-amino-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide

3-amino-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide (PubChem CID 143758309) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 3-amino-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide
• PubChem CID: 143758309
• Molecular Formula: C26H31N9O2
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: 3-amino-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNc2nc(C(=O)NCC3=CC=CC(/C(N)=N/[H])C=C3)c(N)nc2C(O)=CCC)cc1
• InChI: InChI=1S/C26H31N9O2/c1-2-4-19(36)20-25(32-13-16-8-11-18(12-9-16)23(29)30)35-21(24(31)34-20)26(37)33-14-15-5-3-6-17(10-7-15)22(27)28/h3-12,17,36H,2,13-14H2,1H3,(H3,27,28)(H3,29,30)(H2,31,34)(H,32,35)(H,33,37)
• InChIKey: RSDLMLTYAJQZHB-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 212.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide?

The IUPAC name of 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) is 3-amino-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide is [H]/N=C(\N)c1ccc(CNc2nc(C(=O)NCC3=CC=CC(/C(N)=N/[H])C=C3)c(N)nc2C(O)=CCC)cc1.

What is the InChIKey of 3-amino-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide?

The InChIKey is RSDLMLTYAJQZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-2-4-19(36)20-25(32-13-16-8-11-18(12-9-16)23(29)30)35-21(24(31)34-20)26(37)33-14-15-5-3-6-17(10-7-15)22(27)28/h3-12,17,36H,2,13-14H2,1H3,(H3,27,28)(H3,29,30)(H2,31,34)(H,32,35)(H,33,37).

What are the key properties of 3-amino-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide?

3-amino-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide has a molecular weight of 501.60 g/mol, XLogP of 2.60, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(5-carbamimidoylcyclohepta-1,3,6-trien-1-yl)methyl]-6-[(4-carbamimidoylphenyl)methylamino]-5-(1-hydroxybut-1-enyl)pyrazine-2-carboxamide is sourced from PubChem (CID 143758309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).