tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate

C47H73N7O8S2 — CID 123309339

About tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate

tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 123309339) has the molecular formula C47H73N7O8S2 and a molecular weight of 928.28 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate
• PubChem CID: 123309339
• Molecular Formula: C47H73N7O8S2
• Molecular Weight: 928.28 g/mol
• Exact Mass: 927.50
• IUPAC Name: tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate
• SMILES: CCC1CC1C(=O)NS(=O)(=O)CCCCC=CCCc1sc(-c2cccc3c2nc(OC2CC(C(=O)NC)N(C(O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2)n3C(C)C)nc1C(C)C
• InChI: InChI=1S/C47H73N7O8S2/c1-13-30-25-33(30)40(55)52-64(59,60)24-19-17-15-14-16-18-23-36-37(28(2)3)49-42(63-36)32-21-20-22-34-38(32)50-44(54(34)29(4)5)61-31-26-35(41(56)48-12)53(27-31)43(57)39(46(6,7)8)51-45(58)62-47(9,10)11/h14,16,20-22,28-31,33,35,39,43,57H,13,15,17-19,23-27H2,1-12H3,(H,48,56)(H,51,58)(H,52,55)
• InChIKey: FDWYGAHMCFFYRB-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 194.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.28
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate (CID 123309339) is tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate is CCC1CC1C(=O)NS(=O)(=O)CCCCC=CCCc1sc(-c2cccc3c2nc(OC2CC(C(=O)NC)N(C(O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2)n3C(C)C)nc1C(C)C.

What is the InChIKey of tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate?

The InChIKey is FDWYGAHMCFFYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H73N7O8S2/c1-13-30-25-33(30)40(55)52-64(59,60)24-19-17-15-14-16-18-23-36-37(28(2)3)49-42(63-36)32-21-20-22-34-38(32)50-44(54(34)29(4)5)61-31-26-35(41(56)48-12)53(27-31)43(57)39(46(6,7)8)51-45(58)62-47(9,10)11/h14,16,20-22,28-31,33,35,39,43,57H,13,15,17-19,23-27H2,1-12H3,(H,48,56)(H,51,58)(H,52,55).

What are the key properties of tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate?

tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 928.28 g/mol, XLogP of 7.84, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[4-[5-[8-[(2-ethylcyclopropanecarbonyl)sulfamoyl]oct-3-enyl]-4-propan-2-yl-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 123309339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).