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

C50H66N6O8S2 — CID 158290876

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

tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 158290876) has the molecular formula C50H66N6O8S2 and a molecular weight of 943.25 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 158290876
• Molecular Formula: C50H66N6O8S2
• Molecular Weight: 943.25 g/mol
• Exact Mass: 942.44
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CC(C)c1ccc(Cc2csc(-c3cccc4c3nc(O[C@@H]3C[C@H]5C(=O)C[C@]6(C(=O)NS(=O)(=O)N(C)C)C[C@H]6/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N5C3)n4C(C)C)n2)cc1
• InChI: InChI=1S/C50H66N6O8S2/c1-31(2)34-22-20-33(21-23-34)24-37-30-65-45(51-37)39-18-15-19-40-44(39)52-48(56(40)32(3)4)63-38-26-41-42(57)28-50(47(60)53-66(61,62)54(8)9)27-36(50)17-14-12-10-11-13-16-35(46(59)55(41)29-38)25-43(58)64-49(5,6)7/h14-15,17-23,30-32,35-36,38,41H,10-13,16,24-29H2,1-9H3,(H,53,60)/b17-14-/t35-,36-,38-,41+,50-/m1/s1
• InChIKey: GLILQMXTLAKACZ-VMVDPZAUSA-N
• XLogP: 8.56
• TPSA: 170.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.25
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
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 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 158290876) is tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

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

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC(C)c1ccc(Cc2csc(-c3cccc4c3nc(O[C@@H]3C[C@H]5C(=O)C[C@]6(C(=O)NS(=O)(=O)N(C)C)C[C@H]6/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N5C3)n4C(C)C)n2)cc1.

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

The InChIKey is GLILQMXTLAKACZ-VMVDPZAUSA-N. The full InChI is InChI=1S/C50H66N6O8S2/c1-31(2)34-22-20-33(21-23-34)24-37-30-65-45(51-37)39-18-15-19-40-44(39)52-48(56(40)32(3)4)63-38-26-41-42(57)28-50(47(60)53-66(61,62)54(8)9)27-36(50)17-14-12-10-11-13-16-35(46(59)55(41)29-38)25-43(58)64-49(5,6)7/h14-15,17-23,30-32,35-36,38,41H,10-13,16,24-29H2,1-9H3,(H,53,60)/b17-14-/t35-,36-,38-,41+,50-/m1/s1.

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

tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 943.25 g/mol, XLogP of 8.56, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 158290876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).