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

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

tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-(4-propanoyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58213295) has the molecular formula C39H56N6O9S and a molecular weight of 784.98 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-(4-propanoyl-1-propan-2-ylbenzimidazol-2-yl)oxy-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)-2,15-dioxo-18-(4-propanoyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID	58213295
Molecular Formula	C39H56N6O9S
Molecular Weight	784.98 g/mol
Exact Mass	784.38
IUPAC Name	tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-(4-propanoyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILES	CCC(=O)c1cccc2c1nc(O[C@@H]1C[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)N3C1)n2C(C)C
InChI	InChI=1S/C39H56N6O9S/c1-9-31(46)27-17-15-19-29-33(27)41-36(45(29)24(2)3)53-26-20-30-32(47)22-39(35(49)42-55(51,52)43(7)8)21-25(39)16-13-11-10-12-14-18-28(34(48)44(30)23-26)40-37(50)54-38(4,5)6/h13,15-17,19,24-26,28,30H,9-12,14,18,20-23H2,1-8H3,(H,40,50)(H,42,49)/b16-13-/t25-,26+,28-,30-,39+/m0/s1
InChIKey	ZIEDAQATXFJNAC-ARHJFIQUSA-N
XLogP	4.86
TPSA	186.31 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.98
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-(4-propanoyl-1-propan-2-ylbenzimidazol-2-yl)oxy-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)-2,15-dioxo-18-(4-propanoyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58213295) is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-(4-propanoyl-1-propan-2-ylbenzimidazol-2-yl)oxy-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)-2,15-dioxo-18-(4-propanoyl-1-propan-2-ylbenzimidazol-2-yl)oxy-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)-2,15-dioxo-18-(4-propanoyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCC(=O)c1cccc2c1nc(O[C@@H]1C[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)N3C1)n2C(C)C.

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

The InChIKey is ZIEDAQATXFJNAC-ARHJFIQUSA-N. The full InChI is InChI=1S/C39H56N6O9S/c1-9-31(46)27-17-15-19-29-33(27)41-36(45(29)24(2)3)53-26-20-30-32(47)22-39(35(49)42-55(51,52)43(7)8)21-25(39)16-13-11-10-12-14-18-28(34(48)44(30)23-26)40-37(50)54-38(4,5)6/h13,15-17,19,24-26,28,30H,9-12,14,18,20-23H2,1-8H3,(H,40,50)(H,42,49)/b16-13-/t25-,26+,28-,30-,39+/m0/s1.

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

tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-(4-propanoyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 784.98 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-(4-propanoyl-1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58213295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).