3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic acid

C112H134Cl2F2N12O18P2S6 — CID 167618425

About 3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic acid

3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic acid (PubChem CID 167618425) has the molecular formula C112H134Cl2F2N12O18P2S6 and a molecular weight of 2299.62 g/mol. Its IUPAC name is 3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: 3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic acid
• PubChem CID: 167618425
• Molecular Formula: C112H134Cl2F2N12O18P2S6
• Molecular Weight: 2299.62 g/mol
• Exact Mass: 2296.71
• IUPAC Name: 3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic 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(=O)OCCCP(=O)(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(OC(=O)CP(=O)(O)O)CC1)CSc1ccccc1
• InChI: InChI=1S/C57H69ClFN6O9PS3.C55H65ClFN6O9PS3/c1-39(2)65-41(4)56(77(5,70)71)54(55(65)42-12-14-45(58)15-13-42)44-35-46(59)37-50(36-44)64-30-28-63(29-31-64)49-18-16-47(17-19-49)61-78(72,73)52-20-21-53(40(3)34-52)60-48(38-76-51-10-7-6-8-11-51)24-27-62-25-22-43(23-26-62)57(66)74-32-9-33-75(67,68)69;1-37(2)63-39(4)55(75(5,68)69)53(54(63)40-11-13-42(56)14-12-40)41-32-43(57)34-47(33-41)62-29-27-61(28-30-62)46-17-15-44(16-18-46)59-76(70,71)50-19-20-51(38(3)31-50)58-45(36-74-49-9-7-6-8-10-49)21-24-60-25-22-48(23-26-60)72-52(64)35-73(65,66)67/h6-8,10-21,34-37,39,43,48,60-61H,9,22-33,38H2,1-5H3,(H2,67,68,69);6-20,31-34,37,45,48,58-59H,21-30,35-36H2,1-5H3,(H2,65,66,67)/t48-;45-/m11/s1
• InChIKey: MBWQTWLCBDBSSB-UEGOKWPJSA-N
• XLogP: 21.62
• TPSA: 381.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2299.62
LogP ≤ 5	21.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic acid?

The IUPAC name of 3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic acid (CID 167618425) is 3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic acid.

What is the SMILES notation for 3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic acid?

The canonical SMILES for 3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic 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(=O)OCCCP(=O)(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(OC(=O)CP(=O)(O)O)CC1)CSc1ccccc1.

What is the InChIKey of 3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic acid?

The InChIKey is MBWQTWLCBDBSSB-UEGOKWPJSA-N. The full InChI is InChI=1S/C57H69ClFN6O9PS3.C55H65ClFN6O9PS3/c1-39(2)65-41(4)56(77(5,70)71)54(55(65)42-12-14-45(58)15-13-42)44-35-46(59)37-50(36-44)64-30-28-63(29-31-64)49-18-16-47(17-19-49)61-78(72,73)52-20-21-53(40(3)34-52)60-48(38-76-51-10-7-6-8-11-51)24-27-62-25-22-43(23-26-62)57(66)74-32-9-33-75(67,68)69;1-37(2)63-39(4)55(75(5,68)69)53(54(63)40-11-13-42(56)14-12-40)41-32-43(57)34-47(33-41)62-29-27-61(28-30-62)46-17-15-44(16-18-46)59-76(70,71)50-19-20-51(38(3)31-50)58-45(36-74-49-9-7-6-8-10-49)21-24-60-25-22-48(23-26-60)72-52(64)35-73(65,66)67/h6-8,10-21,34-37,39,43,48,60-61H,9,22-33,38H2,1-5H3,(H2,67,68,69);6-20,31-34,37,45,48,58-59H,21-30,35-36H2,1-5H3,(H2,65,66,67)/t48-;45-/m11/s1.

What are the key properties of 3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic acid?

3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic acid has a molecular weight of 2299.62 g/mol, XLogP of 21.62, 42 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]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-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 167618425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).