6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)

C193H210BBrN18O14P4PdS3 — CID 160845791

About 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)

6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) (PubChem CID 160845791) has the molecular formula C193H210BBrN18O14P4PdS3 and a molecular weight of 3423.15 g/mol. Its IUPAC name is 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 160845791
• Molecular Formula: C193H210BBrN18O14P4PdS3
• Molecular Weight: 3423.15 g/mol
• Exact Mass: 3419.27
• IUPAC Name: 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)
• SMILES: Brc1ccc2nc(C3CCCC3)[nH]c2c1.C.C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCC6)[nH]5)cc4)s3)cc2[nH]1.CC1(C)OB(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3)s2)OC1(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)s3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C42H50N8O6S.C34H37N5O2S.C24H29BN2O2S.4C18H15P.C12H13BrN2.C7H13NO4.2CH4.Pd/c1-23(2)35(47-41(53)55-5)39(51)49-19-7-9-31(49)37-43-22-30(46-37)25-11-13-26(14-12-25)33-17-18-34(57-33)27-15-16-28-29(21-27)45-38(44-28)32-10-8-20-50(32)40(52)36(24(3)4)48-42(54)56-6;1-34(2,3)41-33(40)39-18-6-9-28(39)32-36-25-15-14-24(19-26(25)37-32)30-17-16-29(42-30)22-12-10-21(11-13-22)27-20-35-31(38-27)23-7-4-5-8-23;1-23(2)24(3,4)29-25(28-23)21-14-13-20(30-21)17-11-9-16(10-12-17)19-15-26-22(27-19)18-7-5-6-8-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-9-5-6-10-11(7-9)15-12(14-10)8-3-1-2-4-8;1-4(2)5(6(9)10)8-7(11)12-3;;;/h11-18,21-24,31-32,35-36H,7-10,19-20H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54);10-17,19-20,23,28H,4-9,18H2,1-3H3,(H,35,38)(H,36,37);9-15,18H,5-8H2,1-4H3,(H,26,27);4*1-15H;5-8H,1-4H2,(H,14,15);4-5H,1-3H3,(H,8,11)(H,9,10);2*1H4;/t31-,32-,35-,36-;28-;;;;;;;5-;;;/m00......0.../s1
• InChIKey: SIPXGBLETPUJDV-JQSQQABJSA-N
• XLogP: 41.76
• TPSA: 412.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3423.15
LogP ≤ 5	41.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) (CID 160845791) is 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) is Brc1ccc2nc(C3CCCC3)[nH]c2c1.C.C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCC6)[nH]5)cc4)s3)cc2[nH]1.CC1(C)OB(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3)s2)OC1(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)s3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)?

The InChIKey is SIPXGBLETPUJDV-JQSQQABJSA-N. The full InChI is InChI=1S/C42H50N8O6S.C34H37N5O2S.C24H29BN2O2S.4C18H15P.C12H13BrN2.C7H13NO4.2CH4.Pd/c1-23(2)35(47-41(53)55-5)39(51)49-19-7-9-31(49)37-43-22-30(46-37)25-11-13-26(14-12-25)33-17-18-34(57-33)27-15-16-28-29(21-27)45-38(44-28)32-10-8-20-50(32)40(52)36(24(3)4)48-42(54)56-6;1-34(2,3)41-33(40)39-18-6-9-28(39)32-36-25-15-14-24(19-26(25)37-32)30-17-16-29(42-30)22-12-10-21(11-13-22)27-20-35-31(38-27)23-7-4-5-8-23;1-23(2)24(3,4)29-25(28-23)21-14-13-20(30-21)17-11-9-16(10-12-17)19-15-26-22(27-19)18-7-5-6-8-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-9-5-6-10-11(7-9)15-12(14-10)8-3-1-2-4-8;1-4(2)5(6(9)10)8-7(11)12-3;;;/h11-18,21-24,31-32,35-36H,7-10,19-20H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54);10-17,19-20,23,28H,4-9,18H2,1-3H3,(H,35,38)(H,36,37);9-15,18H,5-8H2,1-4H3,(H,26,27);4*1-15H;5-8H,1-4H2,(H,14,15);4-5H,1-3H3,(H,8,11)(H,9,10);2*1H4;/t31-,32-,35-,36-;28-;;;;;;;5-;;;/m00......0.../s1.

What are the key properties of 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)?

6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3423.15 g/mol, XLogP of 41.76, 36 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]phenyl]-1H-imidazole;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 160845791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).