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

C196H216BBrN22O16P4Pd — CID 160746510

About 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[1-amino-6-[4-(2-cyclopentyl-3H-benzimidazol-5-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[1-amino-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[1-amino-6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]benzimidazol-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-[1-amino-6-[4-(2-cyclopentyl-3H-benzimidazol-5-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[1-amino-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[1-amino-6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) (PubChem CID 160746510) has the molecular formula C196H216BBrN22O16P4Pd and a molecular weight of 3457.05 g/mol. Its IUPAC name is 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[1-amino-6-[4-(2-cyclopentyl-3H-benzimidazol-5-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[1-amino-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[1-amino-6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]benzimidazol-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-[1-amino-6-[4-(2-cyclopentyl-3H-benzimidazol-5-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[1-amino-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[1-amino-6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 160746510
• Molecular Formula: C196H216BBrN22O16P4Pd
• Molecular Weight: 3457.05 g/mol
• Exact Mass: 3453.40
• IUPAC Name: 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[1-amino-6-[4-(2-cyclopentyl-3H-benzimidazol-5-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[1-amino-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[1-amino-6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)
• SMILES: Brc1ccc2nc(C3CCCC3)[nH]c2c1.C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCC6)[nH]c5c4)cc3)cc2n1N.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2n1N.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)n(N)c5c4)cc3)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/C42H51N9O6.C34H38N6O2.C28H37BN4O4.4C18H15P.C12H13BrN2.C7H13NO4.CH4.Pd/c1-23(2)35(47-41(54)56-5)39(52)49-19-7-9-32(49)37-44-29-17-15-27(21-31(29)45-37)25-11-13-26(14-12-25)28-16-18-30-34(22-28)51(43)38(46-30)33-10-8-20-50(33)40(53)36(24(3)4)48-42(55)57-6;1-34(2,3)42-33(41)39-18-6-9-29(39)32-38-27-17-15-25(20-30(27)40(32)35)22-12-10-21(11-13-22)24-14-16-26-28(19-24)37-31(36-26)23-7-4-5-8-23;1-26(2,3)35-25(34)32-16-8-9-22(32)24-31-21-15-12-19(17-23(21)33(24)30)18-10-13-20(14-11-18)29-36-27(4,5)28(6,7)37-29;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;;/h11-18,21-24,32-33,35-36H,7-10,19-20,43H2,1-6H3,(H,44,45)(H,47,54)(H,48,55);10-17,19-20,23,29H,4-9,18,35H2,1-3H3,(H,36,37);10-15,17,22H,8-9,16,30H2,1-7H3;4*1-15H;5-8H,1-4H2,(H,14,15);4-5H,1-3H3,(H,8,11)(H,9,10);1H4;/t32-,33-,35-,36-;29-;22-;;;;;;5-;;/m000.....0../s1
• InChIKey: RWGHCWQKAKDUEF-OTSDDZDESA-N
• XLogP: 37.37
• TPSA: 488.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3457.05
LogP ≤ 5	37.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

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-[1-amino-6-[4-(2-cyclopentyl-3H-benzimidazol-5-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[1-amino-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[1-amino-6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]benzimidazol-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-[1-amino-6-[4-(2-cyclopentyl-3H-benzimidazol-5-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[1-amino-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[1-amino-6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) (CID 160746510) is 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[1-amino-6-[4-(2-cyclopentyl-3H-benzimidazol-5-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[1-amino-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[1-amino-6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]benzimidazol-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-[1-amino-6-[4-(2-cyclopentyl-3H-benzimidazol-5-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[1-amino-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[1-amino-6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]benzimidazol-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-[1-amino-6-[4-(2-cyclopentyl-3H-benzimidazol-5-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[1-amino-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[1-amino-6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) is Brc1ccc2nc(C3CCCC3)[nH]c2c1.C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCC6)[nH]c5c4)cc3)cc2n1N.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2n1N.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)n(N)c5c4)cc3)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-[1-amino-6-[4-(2-cyclopentyl-3H-benzimidazol-5-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[1-amino-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[1-amino-6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)?

The InChIKey is RWGHCWQKAKDUEF-OTSDDZDESA-N. The full InChI is InChI=1S/C42H51N9O6.C34H38N6O2.C28H37BN4O4.4C18H15P.C12H13BrN2.C7H13NO4.CH4.Pd/c1-23(2)35(47-41(54)56-5)39(52)49-19-7-9-32(49)37-44-29-17-15-27(21-31(29)45-37)25-11-13-26(14-12-25)28-16-18-30-34(22-28)51(43)38(46-30)33-10-8-20-50(33)40(53)36(24(3)4)48-42(55)57-6;1-34(2,3)42-33(41)39-18-6-9-29(39)32-38-27-17-15-25(20-30(27)40(32)35)22-12-10-21(11-13-22)24-14-16-26-28(19-24)37-31(36-26)23-7-4-5-8-23;1-26(2,3)35-25(34)32-16-8-9-22(32)24-31-21-15-12-19(17-23(21)33(24)30)18-10-13-20(14-11-18)29-36-27(4,5)28(6,7)37-29;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;;/h11-18,21-24,32-33,35-36H,7-10,19-20,43H2,1-6H3,(H,44,45)(H,47,54)(H,48,55);10-17,19-20,23,29H,4-9,18,35H2,1-3H3,(H,36,37);10-15,17,22H,8-9,16,30H2,1-7H3;4*1-15H;5-8H,1-4H2,(H,14,15);4-5H,1-3H3,(H,8,11)(H,9,10);1H4;/t32-,33-,35-,36-;29-;22-;;;;;;5-;;/m000.....0../s1.

What are the key properties of 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[1-amino-6-[4-(2-cyclopentyl-3H-benzimidazol-5-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[1-amino-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[1-amino-6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]benzimidazol-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-[1-amino-6-[4-(2-cyclopentyl-3H-benzimidazol-5-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[1-amino-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[1-amino-6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3457.05 g/mol, XLogP of 37.37, 33 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-cyclopentyl-1H-benzimidazole;tert-butyl (2S)-2-[1-amino-6-[4-(2-cyclopentyl-3H-benzimidazol-5-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[1-amino-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[1-amino-6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 160746510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).