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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic acid

C112H133Cl2F2N12O15PS6 — CID 158936670

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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic 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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 158936670) has the molecular formula C112H133Cl2F2N12O15PS6 and a molecular weight of 2219.64 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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic 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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 158936670
• Molecular Formula: C112H133Cl2F2N12O15PS6
• Molecular Weight: 2219.64 g/mol
• Exact Mass: 2216.74
• 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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic acid
• SMILES: Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(S(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(C)(C(=O)O)CC1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(S(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(C)(C(=O)OCCP(=O)(O)O)CC1)CSc1ccccc1
• InChI: InChI=1S/C57H69ClFN6O9PS3.C55H64ClFN6O6S3/c1-39(2)65-41(4)55(77(6,70)71)53(54(65)42-12-14-44(58)15-13-42)43-35-45(59)37-49(36-43)64-30-28-63(29-31-64)48-18-16-46(17-19-48)61-78(72,73)51-20-21-52(40(3)34-51)60-47(38-76-50-10-8-7-9-11-50)22-25-62-26-23-57(5,24-27-62)56(66)74-32-33-75(67,68)69;1-37(2)63-39(4)53(71(6,66)67)51(52(63)40-12-14-42(56)15-13-40)41-33-43(57)35-47(34-41)62-30-28-61(29-31-62)46-18-16-44(17-19-46)59-72(68,69)49-20-21-50(38(3)32-49)58-45(36-70-48-10-8-7-9-11-48)22-25-60-26-23-55(5,24-27-60)54(64)65/h7-21,34-37,39,47,60-61H,22-33,38H2,1-6H3,(H2,67,68,69);7-21,32-35,37,45,58-59H,22-31,36H2,1-6H3,(H,64,65)/t47-;45-/m11/s1
• InChIKey: JJSSKESHMACRQA-PKWFLBOSSA-N
• XLogP: 22.62
• TPSA: 335.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2219.64
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic 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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic acid (CID 158936670) 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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic 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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic 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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic acid is Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(S(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(C)(C(=O)O)CC1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(S(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(C)(C(=O)OCCP(=O)(O)O)CC1)CSc1ccccc1.

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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic acid?

The InChIKey is JJSSKESHMACRQA-PKWFLBOSSA-N. The full InChI is InChI=1S/C57H69ClFN6O9PS3.C55H64ClFN6O6S3/c1-39(2)65-41(4)55(77(6,70)71)53(54(65)42-12-14-44(58)15-13-42)43-35-45(59)37-49(36-43)64-30-28-63(29-31-64)48-18-16-46(17-19-48)61-78(72,73)51-20-21-52(40(3)34-51)60-47(38-76-50-10-8-7-9-11-50)22-25-62-26-23-57(5,24-27-62)56(66)74-32-33-75(67,68)69;1-37(2)63-39(4)53(71(6,66)67)51(52(63)40-12-14-42(56)15-13-40)41-33-43(57)35-47(34-41)62-30-28-61(29-31-62)46-18-16-44(17-19-46)59-72(68,69)49-20-21-50(38(3)32-49)58-45(36-70-48-10-8-7-9-11-48)22-25-60-26-23-55(5,24-27-60)54(64)65/h7-21,34-37,39,47,60-61H,22-33,38H2,1-6H3,(H2,67,68,69);7-21,32-35,37,45,58-59H,22-31,36H2,1-6H3,(H,64,65)/t47-;45-/m11/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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic 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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 2219.64 g/mol, XLogP of 22.62, 39 rotatable bonds, 7 hydrogen bond donors, and 24 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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carbonyl]oxyethylphosphonic acid;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-methylanilino]-4-phenylsulfanylbutyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 158936670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).