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

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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 123786872) has the molecular formula C36H51FN6O8S and a molecular weight of 746.90 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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	123786872
Molecular Formula	C36H51FN6O8S
Molecular Weight	746.90 g/mol
Exact Mass	746.35
IUPAC Name	tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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)nc2cc(F)ccc21
InChI	InChI=1S/C36H51FN6O8S/c1-22(2)43-28-16-15-24(37)17-27(28)38-33(43)50-25-18-29-30(44)20-36(32(46)40-52(48,49)41(6)7)19-23(36)13-11-9-8-10-12-14-26(31(45)42(29)21-25)39-34(47)51-35(3,4)5/h11,13,15-17,22-23,25-26,29H,8-10,12,14,18-21H2,1-7H3,(H,39,47)(H,40,46)/b13-11-/t23-,25-,26+,29+,36-/m1/s1
InChIKey	JSUOIQQRVQFLCB-JQROEZFXSA-N
XLogP	4.41
TPSA	169.24 Å²
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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 123786872) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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)nc2cc(F)ccc21.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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 JSUOIQQRVQFLCB-JQROEZFXSA-N. The full InChI is InChI=1S/C36H51FN6O8S/c1-22(2)43-28-16-15-24(37)17-27(28)38-33(43)50-25-18-29-30(44)20-36(32(46)40-52(48,49)41(6)7)19-23(36)13-11-9-8-10-12-14-26(31(45)42(29)21-25)39-34(47)51-35(3,4)5/h11,13,15-17,22-23,25-26,29H,8-10,12,14,18-21H2,1-7H3,(H,39,47)(H,40,46)/b13-11-/t23-,25-,26+,29+,36-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(5-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 123786872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).