tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H57N7O8S2 — CID 58212859

About tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58212859) has the molecular formula C41H57N7O8S2 and a molecular weight of 840.08 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 58212859
• Molecular Formula: C41H57N7O8S2
• Molecular Weight: 840.08 g/mol
• Exact Mass: 839.37
• IUPAC Name: tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCc1nc(-c2cccc3c2nc(O[C@@H]2C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)N(C)C)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C2)n3CC)sc1C
• InChI: InChI=1S/C41H57N7O8S2/c1-9-29-25(3)57-35(42-29)28-18-16-20-31-34(28)44-38(47(31)10-2)55-27-21-32-33(49)23-41(37(51)45-58(53,54)46(7)8)22-26(41)17-14-12-11-13-15-19-30(36(50)48(32)24-27)43-39(52)56-40(4,5)6/h14,16-18,20,26-27,30,32H,9-13,15,19,21-24H2,1-8H3,(H,43,52)(H,45,51)/b17-14-/t26-,27+,30-,32-,41+/m0/s1
• InChIKey: SASUBPOWCQTJNY-LGSVAVDVSA-N
• XLogP: 5.70
• TPSA: 182.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.08
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
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,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58212859) is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCc1nc(-c2cccc3c2nc(O[C@@H]2C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)N(C)C)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C2)n3CC)sc1C.

What is the InChIKey of tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is SASUBPOWCQTJNY-LGSVAVDVSA-N. The full InChI is InChI=1S/C41H57N7O8S2/c1-9-29-25(3)57-35(42-29)28-18-16-20-31-34(28)44-38(47(31)10-2)55-27-21-32-33(49)23-41(37(51)45-58(53,54)46(7)8)22-26(41)17-14-12-11-13-15-19-30(36(50)48(32)24-27)43-39(52)56-40(4,5)6/h14,16-18,20,26-27,30,32H,9-13,15,19,21-24H2,1-8H3,(H,43,52)(H,45,51)/b17-14-/t26-,27+,30-,32-,41+/m0/s1.

What are the key properties of tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 840.08 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[1-ethyl-4-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58212859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).