N-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide

C59H68BF3N8O9S — CID 169034887

About N-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide

N-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide (PubChem CID 169034887) has the molecular formula C59H68BF3N8O9S and a molecular weight of 1133.11 g/mol. Its IUPAC name is N-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide
• PubChem CID: 169034887
• Molecular Formula: C59H68BF3N8O9S
• Molecular Weight: 1133.11 g/mol
• Exact Mass: 1132.49
• IUPAC Name: N-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide
• SMILES: CN(CC(=O)NCCCOCCOCCOCCCNC(=O)CN(C)C(=O)[C@@H](NC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)C(C)(C)C)C(=O)COc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1
• InChI: InChI=1S/C59H68BF3N8O9S/c1-59(2,3)56(66-57(75)48-37-69(50-12-7-6-11-47(48)50)36-41-14-18-43(61)19-15-41)58(76)68(5)39-54(73)65-27-10-29-78-31-33-79-32-30-77-28-9-26-64-53(72)38-67(4)55(74)40-80-46-22-16-42(17-23-46)49-24-20-44-35-45-21-25-51(52-13-8-34-81-52)71(45)60(62,63)70(44)49/h6-8,11-25,34-35,37,56H,9-10,26-33,36,38-40H2,1-5H3,(H,64,72)(H,65,73)(H,66,75)/t56-/m1/s1
• InChIKey: JYDAMIHNPNDIMJ-LXXIDKMWSA-N
• XLogP: 7.21
• TPSA: 177.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.11
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide (CID 169034887) is N-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide is CN(CC(=O)NCCCOCCOCCOCCCNC(=O)CN(C)C(=O)[C@@H](NC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)C(C)(C)C)C(=O)COc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1.

What is the InChIKey of N-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide?

The InChIKey is JYDAMIHNPNDIMJ-LXXIDKMWSA-N. The full InChI is InChI=1S/C59H68BF3N8O9S/c1-59(2,3)56(66-57(75)48-37-69(50-12-7-6-11-47(48)50)36-41-14-18-43(61)19-15-41)58(76)68(5)39-54(73)65-27-10-29-78-31-33-79-32-30-77-28-9-26-64-53(72)38-67(4)55(74)40-80-46-22-16-42(17-23-46)49-24-20-44-35-45-21-25-51(52-13-8-34-81-52)71(45)60(62,63)70(44)49/h6-8,11-25,34-35,37,56H,9-10,26-33,36,38-40H2,1-5H3,(H,64,72)(H,65,73)(H,66,75)/t56-/m1/s1.

What are the key properties of N-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide?

N-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide has a molecular weight of 1133.11 g/mol, XLogP of 7.21, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[2-[3-[2-[2-[3-[[2-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]-methylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 169034887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).