7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid

C55H73F3N6O8S3 — CID 166520130

About 7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid

7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid (PubChem CID 166520130) has the molecular formula C55H73F3N6O8S3 and a molecular weight of 1099.42 g/mol. Its IUPAC name is 7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid
• PubChem CID: 166520130
• Molecular Formula: C55H73F3N6O8S3
• Molecular Weight: 1099.42 g/mol
• Exact Mass: 1098.46
• IUPAC Name: 7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid
• SMILES: CCC12CC(C3=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(N[C@H](CCN7CCN(C(=O)CCCCCC(=O)O)CC7)CSc7ccccc7)c(S(=O)(=O)C(F)(F)F)c6)cc5)CC4)CCC(C)(C)C3)(C1)C2
• InChI: InChI=1S/C55H73F3N6O8S3/c1-4-53-37-54(38-53,39-53)46-34-52(2,3)23-21-41(46)35-62-27-29-63(30-28-62)43-17-15-40(16-18-43)51(68)60-75(71,72)45-19-20-47(48(33-45)74(69,70)55(56,57)58)59-42(36-73-44-11-7-5-8-12-44)22-24-61-25-31-64(32-26-61)49(65)13-9-6-10-14-50(66)67/h5,7-8,11-12,15-20,33,42,59H,4,6,9-10,13-14,21-32,34-39H2,1-3H3,(H,60,68)(H,66,67)/t42-,53?,54?/m1/s1
• InChIKey: MHBMPSRPDPUBJS-VJBIEKCASA-N
• XLogP: 9.45
• TPSA: 176.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.42
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid?

The IUPAC name of 7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid (CID 166520130) is 7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid?

The canonical SMILES for 7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid is CCC12CC(C3=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(N[C@H](CCN7CCN(C(=O)CCCCCC(=O)O)CC7)CSc7ccccc7)c(S(=O)(=O)C(F)(F)F)c6)cc5)CC4)CCC(C)(C)C3)(C1)C2.

What is the InChIKey of 7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid?

The InChIKey is MHBMPSRPDPUBJS-VJBIEKCASA-N. The full InChI is InChI=1S/C55H73F3N6O8S3/c1-4-53-37-54(38-53,39-53)46-34-52(2,3)23-21-41(46)35-62-27-29-63(30-28-62)43-17-15-40(16-18-43)51(68)60-75(71,72)45-19-20-47(48(33-45)74(69,70)55(56,57)58)59-42(36-73-44-11-7-5-8-12-44)22-24-61-25-31-64(32-26-61)49(65)13-9-6-10-14-50(66)67/h5,7-8,11-12,15-20,33,42,59H,4,6,9-10,13-14,21-32,34-39H2,1-3H3,(H,60,68)(H,66,67)/t42-,53?,54?/m1/s1.

What are the key properties of 7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid?

7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid has a molecular weight of 1099.42 g/mol, XLogP of 9.45, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-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]-7-oxoheptanoic acid is sourced from PubChem (CID 166520130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).