tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate

C52H67F5N6O7S3 — CID 166492209

About tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate (PubChem CID 166492209) has the molecular formula C52H67F5N6O7S3 and a molecular weight of 1079.33 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 166492209
• Molecular Formula: C52H67F5N6O7S3
• Molecular Weight: 1079.33 g/mol
• Exact Mass: 1078.42
• IUPAC Name: tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CC[C@@H](NC(=O)OC(C)(C)C)C5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)=C(C23CC(C(F)F)(C2)C3)C1
• InChI: InChI=1S/C52H67F5N6O7S3/c1-48(2,3)70-47(65)59-37-18-21-61(30-37)22-19-38(31-71-40-9-7-6-8-10-40)58-43-16-15-41(27-44(43)72(66,67)52(55,56)57)73(68,69)60-45(64)35-11-13-39(14-12-35)63-25-23-62(24-26-63)29-36-17-20-49(4,5)28-42(36)50-32-51(33-50,34-50)46(53)54/h6-16,27,37-38,46,58H,17-26,28-34H2,1-5H3,(H,59,65)(H,60,64)/t37-,38-,50?,51?/m1/s1
• InChIKey: SKPGWPLPDUYCPP-LIBGLLSOSA-N
• XLogP: 9.72
• TPSA: 157.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.33
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate (CID 166492209) is tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CC[C@@H](NC(=O)OC(C)(C)C)C5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)=C(C23CC(C(F)F)(C2)C3)C1.

What is the InChIKey of tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate?

The InChIKey is SKPGWPLPDUYCPP-LIBGLLSOSA-N. The full InChI is InChI=1S/C52H67F5N6O7S3/c1-48(2,3)70-47(65)59-37-18-21-61(30-37)22-19-38(31-71-40-9-7-6-8-10-40)58-43-16-15-41(27-44(43)72(66,67)52(55,56)57)73(68,69)60-45(64)35-11-13-39(14-12-35)63-25-23-62(24-26-63)29-36-17-20-49(4,5)28-42(36)50-32-51(33-50,34-50)46(53)54/h6-16,27,37-38,46,58H,17-26,28-34H2,1-5H3,(H,59,65)(H,60,64)/t37-,38-,50?,51?/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate has a molecular weight of 1079.33 g/mol, XLogP of 9.72, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 166492209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).