tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C43H57N7O9S — CID 123477118

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123477118) has the molecular formula C43H57N7O9S and a molecular weight of 848.04 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[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)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123477118
• Molecular Formula: C43H57N7O9S
• Molecular Weight: 848.04 g/mol
• Exact Mass: 847.39
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)n1c(O[C@@H]2C[C@H]3C(=O)N[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)Cc3ccccc3)cccc21
• InChI: InChI=1S/C43H57N7O9S/c1-27(2)50-33-22-16-20-31(35(51)23-28-17-12-11-13-18-28)36(33)45-40(50)58-30-24-34-37(52)46-43(39(54)47-60(56,57)48(6)7)25-29(43)19-14-9-8-10-15-21-32(38(53)49(34)26-30)44-41(55)59-42(3,4)5/h11-14,16-20,22,27,29-30,32,34H,8-10,15,21,23-26H2,1-7H3,(H,44,55)(H,46,52)(H,47,54)/b19-14-/t29-,30-,32+,34+,43-/m1/s1
• InChIKey: XTIWRVUDWABALP-FABZZCQRSA-N
• XLogP: 4.60
• TPSA: 198.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.04
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
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)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[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)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123477118) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[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)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[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)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)N[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)Cc3ccccc3)cccc21.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is XTIWRVUDWABALP-FABZZCQRSA-N. The full InChI is InChI=1S/C43H57N7O9S/c1-27(2)50-33-22-16-20-31(35(51)23-28-17-12-11-13-18-28)36(33)45-40(50)58-30-24-34-37(52)46-43(39(54)47-60(56,57)48(6)7)25-29(43)19-14-9-8-10-15-21-32(38(53)49(34)26-30)44-41(55)59-42(3,4)5/h11-14,16-20,22,27,29-30,32,34H,8-10,15,21,23-26H2,1-7H3,(H,44,55)(H,46,52)(H,47,54)/b19-14-/t29-,30-,32+,34+,43-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 848.04 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 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)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[4-(2-phenylacetyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123477118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).