6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide

C54H67BF2N12O4 — CID 87449650

About 6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide

6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide (PubChem CID 87449650) has the molecular formula C54H67BF2N12O4 and a molecular weight of 997.02 g/mol. Its IUPAC name is 6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide.

Molecular Properties

• Compound Name: 6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide
• PubChem CID: 87449650
• Molecular Formula: C54H67BF2N12O4
• Molecular Weight: 997.02 g/mol
• Exact Mass: 996.55
• IUPAC Name: 6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide
• SMILES: Cc1cc(C)c(/C(B(F)F)=C2/C=CC(CCC(=O)NCCCCCC(=O)NCCCN(C)CCCNC(=O)COc3ccc(-c4nc5ccc(-c6nc7ccc(N8CCN(C)CC8)cc7[nH]6)cc5[nH]4)cc3)=N2)[nH]1
• InChI: InChI=1S/C54H67BF2N12O4/c1-36-32-37(2)61-52(36)51(55(56)57)45-20-14-40(62-45)15-22-49(71)58-23-7-5-6-10-48(70)59-24-8-26-67(3)27-9-25-60-50(72)35-73-42-17-11-38(12-18-42)53-63-43-19-13-39(33-46(43)65-53)54-64-44-21-16-41(34-47(44)66-54)69-30-28-68(4)29-31-69/h11-14,16-21,32-34,61H,5-10,15,22-31,35H2,1-4H3,(H,58,71)(H,59,70)(H,60,72)(H,63,65)(H,64,66)/b51-45+
• InChIKey: YYSVUWOCPDWOLQ-ZSMKSQLKSA-N
• XLogP: 7.64
• TPSA: 191.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.02
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide?

The IUPAC name of 6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide (CID 87449650) is 6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide.

What is the SMILES notation for 6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide?

The canonical SMILES for 6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide is Cc1cc(C)c(/C(B(F)F)=C2/C=CC(CCC(=O)NCCCCCC(=O)NCCCN(C)CCCNC(=O)COc3ccc(-c4nc5ccc(-c6nc7ccc(N8CCN(C)CC8)cc7[nH]6)cc5[nH]4)cc3)=N2)[nH]1.

What is the InChIKey of 6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide?

The InChIKey is YYSVUWOCPDWOLQ-ZSMKSQLKSA-N. The full InChI is InChI=1S/C54H67BF2N12O4/c1-36-32-37(2)61-52(36)51(55(56)57)45-20-14-40(62-45)15-22-49(71)58-23-7-5-6-10-48(70)59-24-8-26-67(3)27-9-25-60-50(72)35-73-42-17-11-38(12-18-42)53-63-43-19-13-39(33-46(43)65-53)54-64-44-21-16-41(34-47(44)66-54)69-30-28-68(4)29-31-69/h11-14,16-21,32-34,61H,5-10,15,22-31,35H2,1-4H3,(H,58,71)(H,59,70)(H,60,72)(H,63,65)(H,64,66)/b51-45+.

What are the key properties of 6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide?

6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide has a molecular weight of 997.02 g/mol, XLogP of 7.64, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(5Z)-5-[difluoroboranyl-(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]-N-[3-[methyl-[3-[[2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetyl]amino]propyl]amino]propyl]hexanamide is sourced from PubChem (CID 87449650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).