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

C44H62N8O8S2 — CID 123800272

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[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-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123800272) has the molecular formula C44H62N8O8S2 and a molecular weight of 895.16 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[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-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123800272
• Molecular Formula: C44H62N8O8S2
• Molecular Weight: 895.16 g/mol
• Exact Mass: 894.41
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[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(-c3csc(N4CCCCC4)n3)cccc21
• InChI: InChI=1S/C44H62N8O8S2/c1-28(2)52-34-20-16-18-31(33-27-61-41(45-33)50-21-14-11-15-22-50)37(34)47-40(52)59-30-23-35-36(53)25-44(39(55)48-62(57,58)49(6)7)24-29(44)17-12-9-8-10-13-19-32(38(54)51(35)26-30)46-42(56)60-43(3,4)5/h12,16-18,20,27-30,32,35H,8-11,13-15,19,21-26H2,1-7H3,(H,46,56)(H,48,55)/b17-12-/t29-,30-,32+,35+,44-/m1/s1
• InChIKey: BVOIZQSYZHMTAE-JIQZHRBVSA-N
• XLogP: 6.38
• TPSA: 185.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.16
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
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-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[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-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123800272) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[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-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[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-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[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(-c3csc(N4CCCCC4)n3)cccc21.

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

The InChIKey is BVOIZQSYZHMTAE-JIQZHRBVSA-N. The full InChI is InChI=1S/C44H62N8O8S2/c1-28(2)52-34-20-16-18-31(33-27-61-41(45-33)50-21-14-11-15-22-50)37(34)47-40(52)59-30-23-35-36(53)25-44(39(55)48-62(57,58)49(6)7)24-29(44)17-12-9-8-10-13-19-32(38(54)51(35)26-30)46-42(56)60-43(3,4)5/h12,16-18,20,27-30,32,35H,8-11,13-15,19,21-26H2,1-7H3,(H,46,56)(H,48,55)/b17-12-/t29-,30-,32+,35+,44-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[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-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 895.16 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 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-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123800272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).