6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide

C52H56BF2N7O6S — CID 25253619

About 6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide

6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide (PubChem CID 25253619) has the molecular formula C52H56BF2N7O6S and a molecular weight of 955.94 g/mol. Its IUPAC name is 6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide.

Molecular Properties

• Compound Name: 6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide
• PubChem CID: 25253619
• Molecular Formula: C52H56BF2N7O6S
• Molecular Weight: 955.94 g/mol
• Exact Mass: 955.41
• IUPAC Name: 6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide
• SMILES: CN1CCc2ccc(O)cc2C(c2ccc(NC(=O)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/c4ccc5n4[B-](F)(F)[N+]4=C(c6cccs6)C=CC4=C5)cc3)cc2)C1
• InChI: InChI=1S/C52H56BF2N7O6S/c1-60-30-26-38-13-20-43(63)33-45(38)46(34-60)37-11-14-39(15-12-37)59-51(66)25-29-58-50(65)24-28-57-49(64)7-3-2-4-27-56-52(67)35-68-44-21-9-36(10-22-44)8-16-40-17-18-41-32-42-19-23-47(48-6-5-31-69-48)62(42)53(54,55)61(40)41/h5-6,8-23,31-33,46,63H,2-4,7,24-30,34-35H2,1H3,(H,56,67)(H,57,64)(H,58,65)(H,59,66)/b16-8+
• InChIKey: YXEQLEZOIZQLPN-LZYBPNLTSA-N
• XLogP: 7.40
• TPSA: 157.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.94
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide?

The IUPAC name of 6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide (CID 25253619) is 6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide.

What is the SMILES notation for 6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide?

The canonical SMILES for 6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide is CN1CCc2ccc(O)cc2C(c2ccc(NC(=O)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/c4ccc5n4[B-](F)(F)[N+]4=C(c6cccs6)C=CC4=C5)cc3)cc2)C1.

What is the InChIKey of 6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide?

The InChIKey is YXEQLEZOIZQLPN-LZYBPNLTSA-N. The full InChI is InChI=1S/C52H56BF2N7O6S/c1-60-30-26-38-13-20-43(63)33-45(38)46(34-60)37-11-14-39(15-12-37)59-51(66)25-29-58-50(65)24-28-57-49(64)7-3-2-4-27-56-52(67)35-68-44-21-9-36(10-22-44)8-16-40-17-18-41-32-42-19-23-47(48-6-5-31-69-48)62(42)53(54,55)61(40)41/h5-6,8-23,31-33,46,63H,2-4,7,24-30,34-35H2,1H3,(H,56,67)(H,57,64)(H,58,65)(H,59,66)/b16-8+.

What are the key properties of 6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide?

6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide has a molecular weight of 955.94 g/mol, XLogP of 7.40, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide is sourced from PubChem (CID 25253619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).