4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid

C147H159F3N20O17S6 — CID 158538880

About 4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid

4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid (PubChem CID 158538880) has the molecular formula C147H159F3N20O17S6 and a molecular weight of 2727.41 g/mol. Its IUPAC name is 4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid
• PubChem CID: 158538880
• Molecular Formula: C147H159F3N20O17S6
• Molecular Weight: 2727.41 g/mol
• Exact Mass: 2725.05
• IUPAC Name: 4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(F)cc2)n1C.Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(F)cc2)n1C.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C)n(C)c5-c5ccc(F)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCCCC1)CSc1ccccc1
• InChI: InChI=1S/C51H57FN6O4S2.C49H52FN7O7S2.C47H50FN7O6S2/c1-36-33-46(23-24-47(36)53-42(25-28-56-26-8-5-9-27-56)35-63-45-13-6-4-7-14-45)64(61,62)54-41-19-21-43(22-20-41)57-29-31-58(32-30-57)44-12-10-11-39(34-44)49-48(51(59)60)37(2)55(3)50(49)38-15-17-40(52)18-16-38;1-34-46(49(58)59)47(48(53(34)2)35-11-13-37(50)14-12-35)36-7-6-8-41(31-36)56-25-23-55(24-26-56)40-17-15-38(16-18-40)52-66(62,63)43-19-20-44(45(32-43)57(60)61)51-39(21-22-54-27-29-64-30-28-54)33-65-42-9-4-3-5-10-42;1-32-44(47(56)57)45(46(52(32)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)54-27-25-53(26-28-54)38-19-17-36(18-20-38)50-63(60,61)41-21-22-42(43(30-41)55(58)59)49-37(23-24-51(2)3)31-62-40-11-6-5-7-12-40/h4,6-7,10-24,33-34,42,53-54H,5,8-9,25-32,35H2,1-3H3,(H,59,60);3-20,31-32,39,51-52H,21-30,33H2,1-2H3,(H,58,59);5-22,29-30,37,49-50H,23-28,31H2,1-4H3,(H,56,57)/t42-;39-;37-/m111/s1
• InChIKey: HOGVUNMJBNULJB-OJNVHKSZSA-N
• XLogP: 28.29
• TPSA: 425.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 50
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2727.41
LogP ≤ 5	28.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid?

The IUPAC name of 4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid (CID 158538880) is 4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid?

The canonical SMILES for 4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(F)cc2)n1C.Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(F)cc2)n1C.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C)n(C)c5-c5ccc(F)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCCCC1)CSc1ccccc1.

What is the InChIKey of 4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid?

The InChIKey is HOGVUNMJBNULJB-OJNVHKSZSA-N. The full InChI is InChI=1S/C51H57FN6O4S2.C49H52FN7O7S2.C47H50FN7O6S2/c1-36-33-46(23-24-47(36)53-42(25-28-56-26-8-5-9-27-56)35-63-45-13-6-4-7-14-45)64(61,62)54-41-19-21-43(22-20-41)57-29-31-58(32-30-57)44-12-10-11-39(34-44)49-48(51(59)60)37(2)55(3)50(49)38-15-17-40(52)18-16-38;1-34-46(49(58)59)47(48(53(34)2)35-11-13-37(50)14-12-35)36-7-6-8-41(31-36)56-25-23-55(24-26-56)40-17-15-38(16-18-40)52-66(62,63)43-19-20-44(45(32-43)57(60)61)51-39(21-22-54-27-29-64-30-28-54)33-65-42-9-4-3-5-10-42;1-32-44(47(56)57)45(46(52(32)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)54-27-25-53(26-28-54)38-19-17-36(18-20-38)50-63(60,61)41-21-22-42(43(30-41)55(58)59)49-37(23-24-51(2)3)31-62-40-11-6-5-7-12-40/h4,6-7,10-24,33-34,42,53-54H,5,8-9,25-32,35H2,1-3H3,(H,59,60);3-20,31-32,39,51-52H,21-30,33H2,1-2H3,(H,58,59);5-22,29-30,37,49-50H,23-28,31H2,1-4H3,(H,56,57)/t42-;39-;37-/m111/s1.

What are the key properties of 4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid?

4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid has a molecular weight of 2727.41 g/mol, XLogP of 28.29, 50 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 158538880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).