3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate

C68H79B2F2N7O13S — CID 59523409

About 3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate

3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate (PubChem CID 59523409) has the molecular formula C68H79B2F2N7O13S and a molecular weight of 1294.10 g/mol. Its IUPAC name is 3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate
• PubChem CID: 59523409
• Molecular Formula: C68H79B2F2N7O13S
• Molecular Weight: 1294.10 g/mol
• Exact Mass: 1293.56
• IUPAC Name: 3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate
• SMILES: COc1ccc(C2=[N+]3C(=Cc4c(CCC[N+](C)(C)C)cc(-c5ccc(OC)cc5)n4[B-]3(F)F)C(CCC(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)NCCNC(=O)c3cc(CCCCc4ccc(C(=O)c5ccccc5)cc4)c(OC)c4c3COB4O)=C2)cc1
• InChI: InChI=1S/C68H79B2F2N7O13S/c1-79(2,3)38-14-19-50-40-58(46-25-30-53(89-4)31-26-46)77-60(50)42-61-51(41-59(78(61)70(77,71)72)47-27-32-54(90-5)33-28-47)29-34-63(81)76-57(44-93(86,87)88)68(84)74-35-13-12-20-62(80)73-36-37-75-67(83)55-39-52(66(91-6)64-56(55)43-92-69(64)85)18-11-10-15-45-21-23-49(24-22-45)65(82)48-16-8-7-9-17-48/h7-9,16-17,21-28,30-33,39-42,57,85H,10-15,18-20,29,34-38,43-44H2,1-6H3,(H4-,73,74,75,76,80,81,83,84,86,87,88)
• InChIKey: MSYDTOAPHVNNLG-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 255.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.10
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate?

The IUPAC name of 3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate (CID 59523409) is 3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate.

What is the SMILES notation for 3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate?

The canonical SMILES for 3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate is COc1ccc(C2=[N+]3C(=Cc4c(CCC[N+](C)(C)C)cc(-c5ccc(OC)cc5)n4[B-]3(F)F)C(CCC(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)NCCNC(=O)c3cc(CCCCc4ccc(C(=O)c5ccccc5)cc4)c(OC)c4c3COB4O)=C2)cc1.

What is the InChIKey of 3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate?

The InChIKey is MSYDTOAPHVNNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H79B2F2N7O13S/c1-79(2,3)38-14-19-50-40-58(46-25-30-53(89-4)31-26-46)77-60(50)42-61-51(41-59(78(61)70(77,71)72)47-27-32-54(90-5)33-28-47)29-34-63(81)76-57(44-93(86,87)88)68(84)74-35-13-12-20-62(80)73-36-37-75-67(83)55-39-52(66(91-6)64-56(55)43-92-69(64)85)18-11-10-15-45-21-23-49(24-22-45)65(82)48-16-8-7-9-17-48/h7-9,16-17,21-28,30-33,39-42,57,85H,10-15,18-20,29,34-38,43-44H2,1-6H3,(H4-,73,74,75,76,80,81,83,84,86,87,88).

What are the key properties of 3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate?

3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate has a molecular weight of 1294.10 g/mol, XLogP of 6.50, 32 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-5-oxopentyl]amino]-2-[3-[2,2-difluoro-4,12-bis(4-methoxyphenyl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propanoylamino]-3-oxopropane-1-sulfonate is sourced from PubChem (CID 59523409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).