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

C39H57N7O9S — CID 123741004

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(dimethylcarbamoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-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)-18-[4-(dimethylcarbamoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123741004) has the molecular formula C39H57N7O9S and a molecular weight of 799.99 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(dimethylcarbamoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-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)-18-[4-(dimethylcarbamoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123741004
• Molecular Formula: C39H57N7O9S
• Molecular Weight: 799.99 g/mol
• Exact Mass: 799.39
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(dimethylcarbamoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-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(C(=O)N(C)C)cccc21
• InChI: InChI=1S/C39H57N7O9S/c1-24(2)46-29-19-15-17-27(33(48)43(6)7)32(29)41-36(46)54-26-20-30-31(47)22-39(35(50)42-56(52,53)44(8)9)21-25(39)16-13-11-10-12-14-18-28(34(49)45(30)23-26)40-37(51)55-38(3,4)5/h13,15-17,19,24-26,28,30H,10-12,14,18,20-23H2,1-9H3,(H,40,51)(H,42,50)/b16-13-/t25-,26-,28+,30+,39-/m1/s1
• InChIKey: RVFZSRVJAPJWBA-VFIWYULVSA-N
• XLogP: 3.97
• TPSA: 189.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.99
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,6S,7Z,14S,18R)-18-[4-(dimethylcarbamoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-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)-18-[4-(dimethylcarbamoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123741004) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(dimethylcarbamoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-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)-18-[4-(dimethylcarbamoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-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)-18-[4-(dimethylcarbamoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-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(C(=O)N(C)C)cccc21.

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

The InChIKey is RVFZSRVJAPJWBA-VFIWYULVSA-N. The full InChI is InChI=1S/C39H57N7O9S/c1-24(2)46-29-19-15-17-27(33(48)43(6)7)32(29)41-36(46)54-26-20-30-31(47)22-39(35(50)42-56(52,53)44(8)9)21-25(39)16-13-11-10-12-14-18-28(34(49)45(30)23-26)40-37(51)55-38(3,4)5/h13,15-17,19,24-26,28,30H,10-12,14,18,20-23H2,1-9H3,(H,40,51)(H,42,50)/b16-13-/t25-,26-,28+,30+,39-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(dimethylcarbamoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-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)-18-[4-(dimethylcarbamoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 799.99 g/mol, XLogP of 3.97, 8 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,6S,7Z,14S,18R)-18-[4-(dimethylcarbamoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123741004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).