tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C44H58FN5O8S — CID 58213039

About tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 58213039) has the molecular formula C44H58FN5O8S and a molecular weight of 836.04 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 58213039
• Molecular Formula: C44H58FN5O8S
• Molecular Weight: 836.04 g/mol
• Exact Mass: 835.40
• IUPAC Name: tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: Cc1cc(F)cc(-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](CC(=O)OC(C)(C)C)C(=O)N4C2)n3C(C)C)c1
• InChI: InChI=1S/C44H58FN5O8S/c1-27(2)50-35-18-14-17-34(30-19-28(3)20-32(45)21-30)39(35)46-42(50)57-33-23-36-37(51)25-44(41(54)47-59(55,56)48(7)8)24-31(44)16-13-11-9-10-12-15-29(40(53)49(36)26-33)22-38(52)58-43(4,5)6/h13-14,16-21,27,29,31,33,36H,9-12,15,22-26H2,1-8H3,(H,47,54)/b16-13-/t29-,31+,33-,36+,44-/m1/s1
• InChIKey: QKIBPXNEIIXNHG-IUMNHXIOSA-N
• XLogP: 6.84
• TPSA: 157.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.04
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 58213039) is tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is Cc1cc(F)cc(-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](CC(=O)OC(C)(C)C)C(=O)N4C2)n3C(C)C)c1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is QKIBPXNEIIXNHG-IUMNHXIOSA-N. The full InChI is InChI=1S/C44H58FN5O8S/c1-27(2)50-35-18-14-17-34(30-19-28(3)20-32(45)21-30)39(35)46-42(50)57-33-23-36-37(51)25-44(41(54)47-59(55,56)48(7)8)24-31(44)16-13-11-9-10-12-15-29(40(53)49(36)26-33)22-38(52)58-43(4,5)6/h13-14,16-21,27,29,31,33,36H,9-12,15,22-26H2,1-8H3,(H,47,54)/b16-13-/t29-,31+,33-,36+,44-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 836.04 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 58213039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).