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

C193H203BBr2N16O14P4Pd — CID 157284956

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

tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole;2,6-dibromonaphthalene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) (PubChem CID 157284956) has the molecular formula C193H203BBr2N16O14P4Pd and a molecular weight of 3371.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole;2,6-dibromonaphthalene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole;2,6-dibromonaphthalene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 157284956
• Molecular Formula: C193H203BBr2N16O14P4Pd
• Molecular Weight: 3371.78 g/mol
• Exact Mass: 3367.21
• IUPAC Name: tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole;2,6-dibromonaphthalene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)
• SMILES: Brc1ccc2cc(Br)ccc2c1.C.C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc(C7CCCC7)[nH]c6c5)ccc4c3)cc2[nH]1.CC1(C)OB(c2ccc3nc(C4CCCC4)[nH]c3c2)OC1(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)ccc4c3)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/C46H52N8O6.C38H39N5O2.C18H25BN2O2.4C18H15P.C10H6Br2.C7H13NO4.2CH4.Pd/c1-25(2)39(51-45(57)59-5)43(55)53-19-7-9-37(53)41-47-33-17-15-31(23-35(33)49-41)29-13-11-28-22-30(14-12-27(28)21-29)32-16-18-34-36(24-32)50-42(48-34)38-10-8-20-54(38)44(56)40(26(3)4)52-46(58)60-6;1-38(2,3)45-37(44)43-18-6-9-34(43)36-40-31-17-15-29(22-33(31)42-36)27-13-11-24-19-26(12-10-25(24)20-27)28-14-16-30-32(21-28)41-35(39-30)23-7-4-5-8-23;1-17(2)18(3,4)23-19(22-17)13-9-10-14-15(11-13)21-16(20-14)12-7-5-6-8-12;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-9-3-1-7-5-10(12)4-2-8(7)6-9;1-4(2)5(6(9)10)8-7(11)12-3;;;/h11-18,21-26,37-40H,7-10,19-20H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);10-17,19-23,34H,4-9,18H2,1-3H3,(H,39,41)(H,40,42);9-12H,5-8H2,1-4H3,(H,20,21);4*1-15H;1-6H;4-5H,1-3H3,(H,8,11)(H,9,10);2*1H4;/t37-,38-,39-,40-;34-;;;;;;;5-;;;/m00......0.../s1
• InChIKey: BACQSOWZMREKEL-NIFOWSAXSA-N
• XLogP: 41.06
• TPSA: 384.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3371.78
LogP ≤ 5	41.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole;2,6-dibromonaphthalene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) (CID 157284956) is tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole;2,6-dibromonaphthalene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane).

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

The canonical SMILES for tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole;2,6-dibromonaphthalene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) is Brc1ccc2cc(Br)ccc2c1.C.C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc(C7CCCC7)[nH]c6c5)ccc4c3)cc2[nH]1.CC1(C)OB(c2ccc3nc(C4CCCC4)[nH]c3c2)OC1(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)ccc4c3)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 tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole;2,6-dibromonaphthalene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane)?

The InChIKey is BACQSOWZMREKEL-NIFOWSAXSA-N. The full InChI is InChI=1S/C46H52N8O6.C38H39N5O2.C18H25BN2O2.4C18H15P.C10H6Br2.C7H13NO4.2CH4.Pd/c1-25(2)39(51-45(57)59-5)43(55)53-19-7-9-37(53)41-47-33-17-15-31(23-35(33)49-41)29-13-11-28-22-30(14-12-27(28)21-29)32-16-18-34-36(24-32)50-42(48-34)38-10-8-20-54(38)44(56)40(26(3)4)52-46(58)60-6;1-38(2,3)45-37(44)43-18-6-9-34(43)36-40-31-17-15-29(22-33(31)42-36)27-13-11-24-19-26(12-10-25(24)20-27)28-14-16-30-32(21-28)41-35(39-30)23-7-4-5-8-23;1-17(2)18(3,4)23-19(22-17)13-9-10-14-15(11-13)21-16(20-14)12-7-5-6-8-12;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-9-3-1-7-5-10(12)4-2-8(7)6-9;1-4(2)5(6(9)10)8-7(11)12-3;;;/h11-18,21-26,37-40H,7-10,19-20H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);10-17,19-23,34H,4-9,18H2,1-3H3,(H,39,41)(H,40,42);9-12H,5-8H2,1-4H3,(H,20,21);4*1-15H;1-6H;4-5H,1-3H3,(H,8,11)(H,9,10);2*1H4;/t37-,38-,39-,40-;34-;;;;;;;5-;;;/m00......0.../s1.

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

tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole;2,6-dibromonaphthalene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3371.78 g/mol, XLogP of 41.06, 31 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole;2,6-dibromonaphthalene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157284956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).