tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate

C58H69N9O10SSi — CID 170959782

About tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate

tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate (PubChem CID 170959782) has the molecular formula C58H69N9O10SSi and a molecular weight of 1112.40 g/mol. Its IUPAC name is tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate.

Molecular Properties

• Compound Name: tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate
• PubChem CID: 170959782
• Molecular Formula: C58H69N9O10SSi
• Molecular Weight: 1112.40 g/mol
• Exact Mass: 1111.47
• IUPAC Name: tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate
• SMILES: CC(C)(C)OC(=O)CCCCCCNC(=O)c1ccc(S(=O)(=O)N(CC#N)C(=O)CCc2cn(CCOCCNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(N5CCC5)cc4[Si](C)(C)c4cc(N5CCC5)ccc43)nn2)cc1
• InChI: InChI=1S/C58H69N9O10SSi/c1-57(2,3)76-53(69)12-8-6-7-9-26-60-54(70)40-13-19-45(20-14-40)78(73,74)67(32-25-59)52(68)24-16-42-39-66(63-62-42)33-35-75-34-27-61-55(71)41-15-21-46-49(36-41)58(77-56(46)72)47-22-17-43(64-28-10-29-64)37-50(47)79(4,5)51-38-44(18-23-48(51)58)65-30-11-31-65/h13-15,17-23,36-39H,6-12,16,24,26-35H2,1-5H3,(H,60,70)(H,61,71)
• InChIKey: YYPWWDVXTUCAAD-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 235.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.40
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate?

The IUPAC name of tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate (CID 170959782) is tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate.

What is the SMILES notation for tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate?

The canonical SMILES for tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate is CC(C)(C)OC(=O)CCCCCCNC(=O)c1ccc(S(=O)(=O)N(CC#N)C(=O)CCc2cn(CCOCCNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(N5CCC5)cc4[Si](C)(C)c4cc(N5CCC5)ccc43)nn2)cc1.

What is the InChIKey of tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate?

The InChIKey is YYPWWDVXTUCAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H69N9O10SSi/c1-57(2,3)76-53(69)12-8-6-7-9-26-60-54(70)40-13-19-45(20-14-40)78(73,74)67(32-25-59)52(68)24-16-42-39-66(63-62-42)33-35-75-34-27-61-55(71)41-15-21-46-49(36-41)58(77-56(46)72)47-22-17-43(64-28-10-29-64)37-50(47)79(4,5)51-38-44(18-23-48(51)58)65-30-11-31-65/h13-15,17-23,36-39H,6-12,16,24,26-35H2,1-5H3,(H,60,70)(H,61,71).

What are the key properties of tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate?

tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate has a molecular weight of 1112.40 g/mol, XLogP of 5.44, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[4-[3-[1-[2-[2-[[3',7'-bis(azetidin-1-yl)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carbonyl]amino]ethoxy]ethyl]triazol-4-yl]propanoyl-(cyanomethyl)sulfamoyl]benzoyl]amino]heptanoate is sourced from PubChem (CID 170959782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).