N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C81H105F6N11O10S4 — CID 168776392

About N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 168776392) has the molecular formula C81H105F6N11O10S4 and a molecular weight of 1635.05 g/mol. Its IUPAC name is N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 168776392
• Molecular Formula: C81H105F6N11O10S4
• Molecular Weight: 1635.05 g/mol
• Exact Mass: 1633.68
• IUPAC Name: N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCCN2CCN(CC[C@H](CSc3ccccc3)Nc3ccc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(C78CC(C(F)F)(C7)C8)CC(C)(C)CC6)CC5)cc4)cc3S(=O)(=O)C(F)(F)F)CC2)NC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C81H105F6N11O10S4/c1-53-69(110-52-89-53)55-18-16-54(17-19-55)65(91-72(102)66-42-60(99)47-98(66)73(103)70(76(2,3)4)92-75(104)80(84)29-30-80)44-68(100)88-31-12-7-8-13-32-94-34-36-95(37-35-94)33-27-58(48-109-61-14-10-9-11-15-61)90-64-25-24-62(43-67(64)111(105,106)81(85,86)87)112(107,108)93-71(101)56-20-22-59(23-21-56)97-40-38-96(39-41-97)46-57-26-28-77(5,6)45-63(57)78-49-79(50-78,51-78)74(82)83/h9-11,14-25,43,52,58,60,65-66,70,74,90,99H,7-8,12-13,26-42,44-51H2,1-6H3,(H,88,100)(H,91,102)(H,92,104)(H,93,101)/t58-,60?,65+,66?,70-,78?,79?/m1/s1
• InChIKey: NDIGCEMKYAFSIL-YBGKLYHVSA-N
• XLogP: 12.09
• TPSA: 263.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1635.05
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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 N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 168776392) is N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCCN2CCN(CC[C@H](CSc3ccccc3)Nc3ccc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(C78CC(C(F)F)(C7)C8)CC(C)(C)CC6)CC5)cc4)cc3S(=O)(=O)C(F)(F)F)CC2)NC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is NDIGCEMKYAFSIL-YBGKLYHVSA-N. The full InChI is InChI=1S/C81H105F6N11O10S4/c1-53-69(110-52-89-53)55-18-16-54(17-19-55)65(91-72(102)66-42-60(99)47-98(66)73(103)70(76(2,3)4)92-75(104)80(84)29-30-80)44-68(100)88-31-12-7-8-13-32-94-34-36-95(37-35-94)33-27-58(48-109-61-14-10-9-11-15-61)90-64-25-24-62(43-67(64)111(105,106)81(85,86)87)112(107,108)93-71(101)56-20-22-59(23-21-56)97-40-38-96(39-41-97)46-57-26-28-77(5,6)45-63(57)78-49-79(50-78,51-78)74(82)83/h9-11,14-25,43,52,58,60,65-66,70,74,90,99H,7-8,12-13,26-42,44-51H2,1-6H3,(H,88,100)(H,91,102)(H,92,104)(H,93,101)/t58-,60?,65+,66?,70-,78?,79?/m1/s1.

What are the key properties of N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1635.05 g/mol, XLogP of 12.09, 33 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[6-[4-[(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]piperazin-1-yl]hexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 168776392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).