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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]hexanamide

C47H56BF2N5O7S — CID 54757331

IUPAC6-[[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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]hexanamide
SMILESC=CCc1ccccc1OCC(O)CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIInChI=1S/C47H56BF2N5O7S/c1-2-9-37-10-5-6-11-44(37)62-34-41(56)33-51-25-27-59-29-30-60-28-26-53-46(57)13-4-3-7-24-52-47(58)35-61-42-21-15-36(16-22-42)14-17-38-18-19-39-32-40-20-23-43(45-12-8-31-63-45)55(40)48(49,50)54(38)39/h2,5-6,8,10-12,14-23,31-32,41,51,56H,1,3-4,7,9,13,24-30,33-35H2,(H,52,58)(H,53,57)/b17-14+
InChIKeyIKDADGNGNUKYHI-SAPNQHFASA-N
MW883.87 g/mol
LogP6.33
Rot. Bonds28

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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]hexanamide (PubChem CID 54757331) has the molecular formula C47H56BF2N5O7S and a molecular weight of 883.87 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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]hexanamide.

Molecular Properties

Compound Name6-[[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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]hexanamide
PubChem CID54757331
Molecular FormulaC47H56BF2N5O7S
Molecular Weight883.87 g/mol
Exact Mass883.40
IUPAC Name6-[[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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]hexanamide
SMILESC=CCc1ccccc1OCC(O)CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIInChI=1S/C47H56BF2N5O7S/c1-2-9-37-10-5-6-11-44(37)62-34-41(56)33-51-25-27-59-29-30-60-28-26-53-46(57)13-4-3-7-24-52-47(58)35-61-42-21-15-36(16-22-42)14-17-38-18-19-39-32-40-20-23-43(45-12-8-31-63-45)55(40)48(49,50)54(38)39/h2,5-6,8,10-12,14-23,31-32,41,51,56H,1,3-4,7,9,13,24-30,33-35H2,(H,52,58)(H,53,57)/b17-14+
InChIKeyIKDADGNGNUKYHI-SAPNQHFASA-N
XLogP6.33
TPSA135.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.87
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]hexanamide (CID 54757331) 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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]hexanamide is C=CCc1ccccc1OCC(O)CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1.
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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]hexanamide?
The InChIKey is IKDADGNGNUKYHI-SAPNQHFASA-N. The full InChI is InChI=1S/C47H56BF2N5O7S/c1-2-9-37-10-5-6-11-44(37)62-34-41(56)33-51-25-27-59-29-30-60-28-26-53-46(57)13-4-3-7-24-52-47(58)35-61-42-21-15-36(16-22-42)14-17-38-18-19-39-32-40-20-23-43(45-12-8-31-63-45)55(40)48(49,50)54(38)39/h2,5-6,8,10-12,14-23,31-32,41,51,56H,1,3-4,7,9,13,24-30,33-35H2,(H,52,58)(H,53,57)/b17-14+.
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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]hexanamide has a molecular weight of 883.87 g/mol, XLogP of 6.33, 28 rotatable bonds, 4 hydrogen bond donors, and 10 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-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]hexanamide is sourced from PubChem (CID 54757331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).