[(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate

C40H58BrN7O3 — CID 166075390

About [(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate

[(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate (PubChem CID 166075390) has the molecular formula C40H58BrN7O3 and a molecular weight of 764.85 g/mol. Its IUPAC name is [(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate
• PubChem CID: 166075390
• Molecular Formula: C40H58BrN7O3
• Molecular Weight: 764.85 g/mol
• Exact Mass: 763.38
• IUPAC Name: [(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(Cc1cncn1C)[C@H](CC)C(=O)N1CCN=C1Nc1ccc2nccnc2c1Br
• InChI: InChI=1S/C40H58BrN7O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(49)51-29-31(27-32-28-42-30-47(32)3)33(5-2)39(50)48-26-25-45-40(48)46-34-21-22-35-38(37(34)41)44-24-23-43-35/h12-13,21-24,28,30-31,33H,4-11,14-20,25-27,29H2,1-3H3,(H,45,46)/b13-12-/t31?,33-/m0/s1
• InChIKey: VWVMBGZOLIFSDE-CMPXKDIASA-N
• XLogP: 9.20
• TPSA: 114.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.85
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate?

The IUPAC name of [(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate (CID 166075390) is [(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate?

The canonical SMILES for [(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(Cc1cncn1C)[C@H](CC)C(=O)N1CCN=C1Nc1ccc2nccnc2c1Br.

What is the InChIKey of [(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate?

The InChIKey is VWVMBGZOLIFSDE-CMPXKDIASA-N. The full InChI is InChI=1S/C40H58BrN7O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(49)51-29-31(27-32-28-42-30-47(32)3)33(5-2)39(50)48-26-25-45-40(48)46-34-21-22-35-38(37(34)41)44-24-23-43-35/h12-13,21-24,28,30-31,33H,4-11,14-20,25-27,29H2,1-3H3,(H,45,46)/b13-12-/t31?,33-/m0/s1.

What are the key properties of [(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate?

[(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate has a molecular weight of 764.85 g/mol, XLogP of 9.20, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 166075390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).