tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C46H57F3N8O9S2 — CID 87415178

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 87415178) has the molecular formula C46H57F3N8O9S2 and a molecular weight of 987.14 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 87415178
• Molecular Formula: C46H57F3N8O9S2
• Molecular Weight: 987.14 g/mol
• Exact Mass: 986.36
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)n1c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)nc2c(-c3nc(Cc4ccc(OC(F)(F)F)cc4)cs3)cccc21
• InChI: InChI=1S/C46H57F3N8O9S2/c1-27(2)57-35-17-13-15-33(39-50-30(26-67-39)22-28-18-20-31(21-19-28)65-46(47,48)49)37(35)52-42(57)64-32-23-36-38(58)53-45(41(60)54-68(62,63)55(6)7)24-29(45)14-11-9-8-10-12-16-34(40(59)56(36)25-32)51-43(61)66-44(3,4)5/h11,13-15,17-21,26-27,29,32,34,36H,8-10,12,16,22-25H2,1-7H3,(H,51,61)(H,53,58)(H,54,60)/b14-11-/t29-,32-,34+,36+,45-/m1/s1
• InChIKey: RDYMHZRCEOZTOA-FJZHQGKHSA-N
• XLogP: 6.79
• TPSA: 203.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.14
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 87415178) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)nc2c(-c3nc(Cc4ccc(OC(F)(F)F)cc4)cs3)cccc21.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is RDYMHZRCEOZTOA-FJZHQGKHSA-N. The full InChI is InChI=1S/C46H57F3N8O9S2/c1-27(2)57-35-17-13-15-33(39-50-30(26-67-39)22-28-18-20-31(21-19-28)65-46(47,48)49)37(35)52-42(57)64-32-23-36-38(58)53-45(41(60)54-68(62,63)55(6)7)24-29(45)14-11-9-8-10-12-16-34(40(59)56(36)25-32)51-43(61)66-44(3,4)5/h11,13-15,17-21,26-27,29,32,34,36H,8-10,12,16,22-25H2,1-7H3,(H,51,61)(H,53,58)(H,54,60)/b14-11-/t29-,32-,34+,36+,45-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 987.14 g/mol, XLogP of 6.79, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 87415178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).