2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid

C57H65ClF5N6O11PS4 — CID 118534546

About 2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid

2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid (PubChem CID 118534546) has the molecular formula C57H65ClF5N6O11PS4 and a molecular weight of 1299.86 g/mol. Its IUPAC name is 2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid.

Molecular Properties

• Compound Name: 2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid
• PubChem CID: 118534546
• Molecular Formula: C57H65ClF5N6O11PS4
• Molecular Weight: 1299.86 g/mol
• Exact Mass: 1298.29
• IUPAC Name: 2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid
• SMILES: Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(C(=O)OC(C)CP(=O)(O)O)CC6)CSc6ccccc6F)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C57H65ClF5N6O11PS4/c1-36(2)69-38(4)55(83(5,74)75)53(54(69)39-10-12-42(58)13-11-39)41-30-43(59)32-47(31-41)68-28-26-67(27-29-68)46-16-14-44(15-17-46)65-85(78,79)48-18-19-50(52(33-48)84(76,77)57(61,62)63)64-45(35-82-51-9-7-6-8-49(51)60)22-25-66-23-20-40(21-24-66)56(70)80-37(3)34-81(71,72)73/h6-19,30-33,36-37,40,45,64-65H,20-29,34-35H2,1-5H3,(H2,71,72,73)/t37?,45-/m1/s1
• InChIKey: OCRKYXCZMBJANK-UZBIZYKNSA-N
• XLogP: 11.25
• TPSA: 224.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.86
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid?

The IUPAC name of 2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid (CID 118534546) is 2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid.

What is the SMILES notation for 2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid?

The canonical SMILES for 2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid is Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(C(=O)OC(C)CP(=O)(O)O)CC6)CSc6ccccc6F)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.

What is the InChIKey of 2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid?

The InChIKey is OCRKYXCZMBJANK-UZBIZYKNSA-N. The full InChI is InChI=1S/C57H65ClF5N6O11PS4/c1-36(2)69-38(4)55(83(5,74)75)53(54(69)39-10-12-42(58)13-11-39)41-30-43(59)32-47(31-41)68-28-26-67(27-29-68)46-16-14-44(15-17-46)65-85(78,79)48-18-19-50(52(33-48)84(76,77)57(61,62)63)64-45(35-82-51-9-7-6-8-49(51)60)22-25-66-23-20-40(21-24-66)56(70)80-37(3)34-81(71,72)73/h6-19,30-33,36-37,40,45,64-65H,20-29,34-35H2,1-5H3,(H2,71,72,73)/t37?,45-/m1/s1.

What are the key properties of 2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid?

2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid has a molecular weight of 1299.86 g/mol, XLogP of 11.25, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid is sourced from PubChem (CID 118534546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).