Bisbentiamine

C₃₈H₄₂N₈O₆S₂ — CID 3034022

About Bisbentiamine

Bisbentiamine (PubChem CID 3034022) has the molecular formula C₃₈H₄₂N₈O₆S₂ and a molecular weight of 770.94 g/mol. Its IUPAC name is [(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate.

Molecular Properties

• Compound Name: Bisbentiamine
• PubChem CID: 3034022
• Molecular Formula: C₃₈H₄₂N₈O₆S₂
• Molecular Weight: 770.94 g/mol
• Exact Mass: 770.27
• IUPAC Name: [(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate
• SMILES: C/C(=C(/CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N
• InChI: InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+
• InChIKey: IWXAZSAGYJHXPX-BCEWYCLDSA-N
• XLogP: 6.00
• TPSA: 196.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.94
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bisbentiamine?

The IUPAC name of Bisbentiamine (CID 3034022) is [(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate.

What is the SMILES notation for Bisbentiamine?

The canonical SMILES for Bisbentiamine is C/C(=C(/CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N.

What is the InChIKey of Bisbentiamine?

The InChIKey is IWXAZSAGYJHXPX-BCEWYCLDSA-N. The full InChI is InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+.

What are the key properties of Bisbentiamine?

Bisbentiamine has a molecular weight of 770.94 g/mol, XLogP of 6.00, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Bisbentiamine is sourced from PubChem (CID 3034022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3034022 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 378 — approved-drug record (CC BY-SA 4.0)

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