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

C46H60N8O8S2 — CID 88955027

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

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 88955027) has the molecular formula C46H60N8O8S2 and a molecular weight of 917.17 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-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)-18-[4-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 88955027
• Molecular Formula: C46H60N8O8S2
• Molecular Weight: 917.17 g/mol
• Exact Mass: 916.40
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: Cc1ccc(-c2csc(-c3cccc4c3nc(O[C@@H]3C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)N(C)C)C[C@H]6/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C3)n4C(C)C)n2)c(C)c1
• InChI: InChI=1S/C46H60N8O8S2/c1-27(2)54-36-19-15-17-33(40-47-35(26-63-40)32-21-20-28(3)22-29(32)4)38(36)49-43(54)61-31-23-37-39(55)50-46(42(57)51-64(59,60)52(8)9)24-30(46)16-13-11-10-12-14-18-34(41(56)53(37)25-31)48-44(58)62-45(5,6)7/h13,15-17,19-22,26-27,30-31,34,37H,10-12,14,18,23-25H2,1-9H3,(H,48,58)(H,50,55)(H,51,57)/b16-13-/t30-,31-,34+,37+,46-/m1/s1
• InChIKey: CBFDPFZIEUPLKB-UOEIOAKLSA-N
• XLogP: 6.58
• TPSA: 194.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.17
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-18-[4-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-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)-18-[4-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 88955027) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-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)-18-[4-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-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)-18-[4-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is Cc1ccc(-c2csc(-c3cccc4c3nc(O[C@@H]3C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)N(C)C)C[C@H]6/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C3)n4C(C)C)n2)c(C)c1.

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

The InChIKey is CBFDPFZIEUPLKB-UOEIOAKLSA-N. The full InChI is InChI=1S/C46H60N8O8S2/c1-27(2)54-36-19-15-17-33(40-47-35(26-63-40)32-21-20-28(3)22-29(32)4)38(36)49-43(54)61-31-23-37-39(55)50-46(42(57)51-64(59,60)52(8)9)24-30(46)16-13-11-10-12-14-18-34(41(56)53(37)25-31)48-44(58)62-45(5,6)7/h13,15-17,19-22,26-27,30-31,34,37H,10-12,14,18,23-25H2,1-9H3,(H,48,58)(H,50,55)(H,51,57)/b16-13-/t30-,31-,34+,37+,46-/m1/s1.

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

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 917.17 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 88955027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).