4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid

C149H161Br2Cl3FN19O16S6 — CID 157339375

About 4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid

4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid (PubChem CID 157339375) has the molecular formula C149H161Br2Cl3FN19O16S6 and a molecular weight of 2951.61 g/mol. Its IUPAC name is 4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid
• PubChem CID: 157339375
• Molecular Formula: C149H161Br2Cl3FN19O16S6
• Molecular Weight: 2951.61 g/mol
• Exact Mass: 2945.81
• IUPAC Name: 4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2cc(Br)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(Br)cc(-c5c(C(=O)O)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)c(F)c2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1
• InChI: InChI=1S/C51H56BrClN6O5S2.C51H56ClFN6O5S2.C47H49BrClN7O6S2/c1-34-29-46(17-18-47(34)54-41(33-65-45-7-5-4-6-8-45)19-22-57-23-20-44(60)21-24-57)66(63,64)55-40-13-15-42(16-14-40)58-25-27-59(28-26-58)43-31-37(30-38(52)32-43)49-48(51(61)62)35(2)56(3)50(49)36-9-11-39(53)12-10-36;1-34-30-44(17-18-46(34)54-40(33-65-43-10-5-4-6-11-43)20-23-57-24-21-42(60)22-25-57)66(63,64)55-39-16-19-47(45(53)32-39)59-28-26-58(27-29-59)41-9-7-8-37(31-41)49-48(51(61)62)35(2)56(3)50(49)36-12-14-38(52)15-13-36;1-31-44(47(57)58)45(46(53(31)4)32-10-12-35(49)13-11-32)33-26-34(48)28-39(27-33)55-24-22-54(23-25-55)38-16-14-36(15-17-38)51-64(61,62)41-18-19-42(43(29-41)56(59)60)50-37(20-21-52(2)3)30-63-40-8-6-5-7-9-40/h4-18,29-32,41,44,54-55,60H,19-28,33H2,1-3H3,(H,61,62);4-19,30-32,40,42,54-55,60H,20-29,33H2,1-3H3,(H,61,62);5-19,26-29,37,50-51H,20-25,30H2,1-4H3,(H,57,58)/t41-;40-;37-/m111/s1
• InChIKey: BGFIRDIVSPVOCH-BZYYGIPHSA-N
• XLogP: 30.99
• TPSA: 414.05 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 49
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2951.61
LogP ≤ 5	30.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

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-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

The IUPAC name of 4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid (CID 157339375) is 4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid.

What is the SMILES notation for 4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

The canonical SMILES for 4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2cc(Br)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(Br)cc(-c5c(C(=O)O)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)c(F)c2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.

What is the InChIKey of 4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

The InChIKey is BGFIRDIVSPVOCH-BZYYGIPHSA-N. The full InChI is InChI=1S/C51H56BrClN6O5S2.C51H56ClFN6O5S2.C47H49BrClN7O6S2/c1-34-29-46(17-18-47(34)54-41(33-65-45-7-5-4-6-8-45)19-22-57-23-20-44(60)21-24-57)66(63,64)55-40-13-15-42(16-14-40)58-25-27-59(28-26-58)43-31-37(30-38(52)32-43)49-48(51(61)62)35(2)56(3)50(49)36-9-11-39(53)12-10-36;1-34-30-44(17-18-46(34)54-40(33-65-43-10-5-4-6-11-43)20-23-57-24-21-42(60)22-25-57)66(63,64)55-39-16-19-47(45(53)32-39)59-28-26-58(27-29-59)41-9-7-8-37(31-41)49-48(51(61)62)35(2)56(3)50(49)36-12-14-38(52)15-13-36;1-31-44(47(57)58)45(46(53(31)4)32-10-12-35(49)13-11-32)33-26-34(48)28-39(27-33)55-24-22-54(23-25-55)38-16-14-36(15-17-38)51-64(61,62)41-18-19-42(43(29-41)56(59)60)50-37(20-21-52(2)3)30-63-40-8-6-5-7-9-40/h4-18,29-32,41,44,54-55,60H,19-28,33H2,1-3H3,(H,61,62);4-19,30-32,40,42,54-55,60H,20-29,33H2,1-3H3,(H,61,62);5-19,26-29,37,50-51H,20-25,30H2,1-4H3,(H,57,58)/t41-;40-;37-/m111/s1.

What are the key properties of 4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid has a molecular weight of 2951.61 g/mol, XLogP of 30.99, 49 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 157339375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).