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

C36H51FN6O8S — CID 58177193

About tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(4-fluoro-1-propan-2-ylbenzimidazol-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-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58177193) has the molecular formula C36H51FN6O8S and a molecular weight of 746.90 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(4-fluoro-1-propan-2-ylbenzimidazol-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-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 58177193
• Molecular Formula: C36H51FN6O8S
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.35
• IUPAC Name: tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-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(F)cccc21
• InChI: InChI=1S/C36H51FN6O8S/c1-22(2)43-27-17-13-15-25(37)30(27)39-33(43)50-24-18-28-29(44)20-36(32(46)40-52(48,49)41(6)7)19-23(36)14-11-9-8-10-12-16-26(31(45)42(28)21-24)38-34(47)51-35(3,4)5/h11,13-15,17,22-24,26,28H,8-10,12,16,18-21H2,1-7H3,(H,38,47)(H,40,46)/b14-11-/t23-,24+,26-,28-,36+/m0/s1
• InChIKey: AURQYLNNBMURLE-ZNFUCFEBSA-N
• XLogP: 4.41
• TPSA: 169.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.90
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
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 N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(4-fluoro-1-propan-2-ylbenzimidazol-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-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58177193) is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(4-fluoro-1-propan-2-ylbenzimidazol-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-(4-fluoro-1-propan-2-ylbenzimidazol-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-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-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(F)cccc21.

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

The InChIKey is AURQYLNNBMURLE-ZNFUCFEBSA-N. The full InChI is InChI=1S/C36H51FN6O8S/c1-22(2)43-27-17-13-15-25(37)30(27)39-33(43)50-24-18-28-29(44)20-36(32(46)40-52(48,49)41(6)7)19-23(36)14-11-9-8-10-12-16-26(31(45)42(28)21-24)38-34(47)51-35(3,4)5/h11,13-15,17,22-24,26,28H,8-10,12,16,18-21H2,1-7H3,(H,38,47)(H,40,46)/b14-11-/t23-,24+,26-,28-,36+/m0/s1.

What are the key properties of tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(4-fluoro-1-propan-2-ylbenzimidazol-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-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 746.90 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58177193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).