tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate

C36H50F3N4O6+ — CID 118088709

About tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate

tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate (PubChem CID 118088709) has the molecular formula C36H50F3N4O6+ and a molecular weight of 691.81 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
• PubChem CID: 118088709
• Molecular Formula: C36H50F3N4O6+
• Molecular Weight: 691.81 g/mol
• Exact Mass: 691.37
• IUPAC Name: tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)[N+]2(c3ccc4oc(C(=O)NCC(F)F)cc4c3)CC[C@@H](C3CCCCC3)[C@H]2C(N)=O)CC1
• InChI: InChI=1S/C36H49F3N4O6/c1-36(2,3)49-35(47)42-27(19-37)22-9-11-23(12-10-22)34(46)43(16-15-26(31(43)32(40)44)21-7-5-4-6-8-21)25-13-14-28-24(17-25)18-29(48-28)33(45)41-20-30(38)39/h13-14,17-18,21-23,26-27,30-31H,4-12,15-16,19-20H2,1-3H3,(H3-,40,41,42,44,45,47)/p+1/t22?,23?,26-,27+,31-,43?/m0/s1
• InChIKey: USKPPELTQMKRGW-BFVICXKUSA-O
• XLogP: 6.38
• TPSA: 140.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.81
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate (CID 118088709) is tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)[N+]2(c3ccc4oc(C(=O)NCC(F)F)cc4c3)CC[C@@H](C3CCCCC3)[C@H]2C(N)=O)CC1.

What is the InChIKey of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?

The InChIKey is USKPPELTQMKRGW-BFVICXKUSA-O. The full InChI is InChI=1S/C36H49F3N4O6/c1-36(2,3)49-35(47)42-27(19-37)22-9-11-23(12-10-22)34(46)43(16-15-26(31(43)32(40)44)21-7-5-4-6-8-21)25-13-14-28-24(17-25)18-29(48-28)33(45)41-20-30(38)39/h13-14,17-18,21-23,26-27,30-31H,4-12,15-16,19-20H2,1-3H3,(H3-,40,41,42,44,45,47)/p+1/t22?,23?,26-,27+,31-,43?/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?

tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate has a molecular weight of 691.81 g/mol, XLogP of 6.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate is sourced from PubChem (CID 118088709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).