tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2-chlorophenyl)-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

C44H55ClN8O8S2 — CID 88955022

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2-chlorophenyl)-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-chlorophenyl)-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 88955022) has the molecular formula C44H55ClN8O8S2 and a molecular weight of 923.56 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2-chlorophenyl)-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-chlorophenyl)-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: 88955022
• Molecular Formula: C44H55ClN8O8S2
• Molecular Weight: 923.56 g/mol
• Exact Mass: 922.33
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2-chlorophenyl)-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: 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(-c4ccccc4Cl)cs3)cccc21
• InChI: InChI=1S/C44H55ClN8O8S2/c1-26(2)53-34-21-15-18-30(38-46-33(25-62-38)29-17-13-14-19-31(29)45)36(34)48-41(53)60-28-22-35-37(54)49-44(40(56)50-63(58,59)51(6)7)23-27(44)16-11-9-8-10-12-20-32(39(55)52(35)24-28)47-42(57)61-43(3,4)5/h11,13-19,21,25-28,32,35H,8-10,12,20,22-24H2,1-7H3,(H,47,57)(H,49,54)(H,50,56)/b16-11-/t27-,28-,32+,35+,44-/m1/s1
• InChIKey: IYYLPOGKVMRRJK-HZKBXBBLSA-N
• XLogP: 6.62
• TPSA: 194.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.56
LogP ≤ 5	6.62
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-chlorophenyl)-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-chlorophenyl)-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 88955022) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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 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(-c4ccccc4Cl)cs3)cccc21.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2-chlorophenyl)-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 IYYLPOGKVMRRJK-HZKBXBBLSA-N. The full InChI is InChI=1S/C44H55ClN8O8S2/c1-26(2)53-34-21-15-18-30(38-46-33(25-62-38)29-17-13-14-19-31(29)45)36(34)48-41(53)60-28-22-35-37(54)49-44(40(56)50-63(58,59)51(6)7)23-27(44)16-11-9-8-10-12-20-32(39(55)52(35)24-28)47-42(57)61-43(3,4)5/h11,13-19,21,25-28,32,35H,8-10,12,20,22-24H2,1-7H3,(H,47,57)(H,49,54)(H,50,56)/b16-11-/t27-,28-,32+,35+,44-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(2-chlorophenyl)-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-chlorophenyl)-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 923.56 g/mol, XLogP of 6.62, 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-chlorophenyl)-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 88955022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).