N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide

C54H57BF2N14O6 — CID 54587624

About N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide

N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide (PubChem CID 54587624) has the molecular formula C54H57BF2N14O6 and a molecular weight of 1046.95 g/mol. Its IUPAC name is N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide.

Molecular Properties

• Compound Name: N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide
• PubChem CID: 54587624
• Molecular Formula: C54H57BF2N14O6
• Molecular Weight: 1046.95 g/mol
• Exact Mass: 1046.46
• IUPAC Name: N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide
• SMILES: Nc1nc2c(cnn2CCCc2ccc(OCC(=O)NCCNCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/c4ccc5n4[B-](F)(F)[N+]4=C(c6ccc[nH]6)C=CC4=C5)cc3)cc2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C54H57BF2N14O6/c56-55(57)69-39(17-18-40(69)33-41-19-24-46(70(41)55)45-8-4-26-60-45)16-11-38-14-22-43(23-15-38)76-35-49(73)61-25-3-1-2-10-48(72)62-29-27-59-28-30-63-50(74)36-77-42-20-12-37(13-21-42)7-5-31-68-52-44(34-64-68)53-65-51(47-9-6-32-75-47)67-71(53)54(58)66-52/h4,6,8-9,11-24,26,32-34,59-60H,1-3,5,7,10,25,27-31,35-36H2,(H2,58,66)(H,61,73)(H,62,72)(H,63,74)/b16-11+
• InChIKey: ZSQQAMPWXALWKR-LFIBNONCSA-N
• XLogP: 5.85
• TPSA: 241.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1046.95
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide?

The IUPAC name of N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide (CID 54587624) is N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide.

What is the SMILES notation for N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide?

The canonical SMILES for N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide is Nc1nc2c(cnn2CCCc2ccc(OCC(=O)NCCNCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/c4ccc5n4[B-](F)(F)[N+]4=C(c6ccc[nH]6)C=CC4=C5)cc3)cc2)c2nc(-c3ccco3)nn12.

What is the InChIKey of N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide?

The InChIKey is ZSQQAMPWXALWKR-LFIBNONCSA-N. The full InChI is InChI=1S/C54H57BF2N14O6/c56-55(57)69-39(17-18-40(69)33-41-19-24-46(70(41)55)45-8-4-26-60-45)16-11-38-14-22-43(23-15-38)76-35-49(73)61-25-3-1-2-10-48(72)62-29-27-59-28-30-63-50(74)36-77-42-20-12-37(13-21-42)7-5-31-68-52-44(34-64-68)53-65-51(47-9-6-32-75-47)67-71(53)54(58)66-52/h4,6,8-9,11-24,26,32-34,59-60H,1-3,5,7,10,25,27-31,35-36H2,(H2,58,66)(H,61,73)(H,62,72)(H,63,74)/b16-11+.

What are the key properties of N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide?

N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide has a molecular weight of 1046.95 g/mol, XLogP of 5.85, 26 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide is sourced from PubChem (CID 54587624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).