4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid

C254H326B3Br2F3N26O35S — CID 157169643

About 4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid

4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid (PubChem CID 157169643) has the molecular formula C254H326B3Br2F3N26O35S and a molecular weight of 4584.85 g/mol. Its IUPAC name is 4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid
• PubChem CID: 157169643
• Molecular Formula: C254H326B3Br2F3N26O35S
• Molecular Weight: 4584.85 g/mol
• Exact Mass: 4580.28
• IUPAC Name: 4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)C[C@H](C(=O)N1C[C@H](C)C[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H](C)CN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]5)cc4)c4c3C3CCC4C3)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.C[C@@H]1CC(c2ncc(-c3ccc(-c4ccc(OS(=O)(=O)C(F)(F)F)c5c4C4CCC5C4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@@H](C2=Nc3ccc(-c4ccc(-c5ccc(-c6cnc([C@@H]7C[C@@H](C)CN7C(=O)OC(C)(C)C)[nH]6)cc5)c5c4C4CCC5C4)cc3C2)N(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@@H](C2=Nc3ccc(-c4ccc(-c5ccc(-c6cnc([C@@H]7C[C@@H](C)CN7C(=O)OC(C)(C)C)[nH]6)cc5)c5c4C4CCC5C4)cc3C2)N(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@@H](c2cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3[nH]2)N(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@@H](c2nc3ccc(Br)cc3[nH]2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC[C@H](C(=O)O)C1.Nc1ccc(Br)cc1N
• InChI: InChI=1S/C54H65N5O6.2C48H57N5O4.C31H34F3N3O5S.C24H35BN2O4.C17H22BrN3O2.C12H24B2O4.C7H13NO4.C7H12O2.C6H7BrN2/c1-29(2)41(24-48(60)64-7)53(62)58-27-31(5)19-46(58)44-23-38-21-35(15-18-43(38)56-44)40-17-16-39(50-36-13-14-37(22-36)51(40)50)33-9-11-34(12-10-33)45-26-55-52(57-45)47-20-32(6)28-59(47)54(63)42(30(3)4)25-49(61)65-8;2*1-27-19-40(52(25-27)45(54)56-47(3,4)5)38-23-34-21-31(15-18-37(34)50-38)36-17-16-35(42-32-13-14-33(22-32)43(36)42)29-9-11-30(12-10-29)39-24-49-44(51-39)41-20-28(2)26-53(41)46(55)57-48(6,7)8;1-17-13-24(37(16-17)29(38)41-30(2,3)4)28-35-15-23(36-28)19-7-5-18(6-8-19)22-11-12-25(42-43(39,40)31(32,33)34)27-21-10-9-20(14-21)26(22)27;1-15-11-20(27(14-15)21(28)29-22(2,3)4)19-13-16-12-17(9-10-18(16)26-19)25-30-23(5,6)24(7,8)31-25;1-10-7-14(21(9-10)16(22)23-17(2,3)4)15-19-12-6-5-11(18)8-13(12)20-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4(2)5(6(9)10)8-7(11)12-3;1-5-2-3-6(4-5)7(8)9;7-4-1-2-5(8)6(9)3-4/h9-12,15-18,21,26,29-32,36-37,41-42,46-47H,13-14,19-20,22-25,27-28H2,1-8H3,(H,55,57);2*9-12,15-18,21,24,27-28,32-33,40-41H,13-14,19-20,22-23,25-26H2,1-8H3,(H,49,51);5-8,11-12,15,17,20-21,24H,9-10,13-14,16H2,1-4H3,(H,35,36);9-10,12-13,15,20,26H,11,14H2,1-8H3;5-6,8,10,14H,7,9H2,1-4H3,(H,19,20);1-8H3;4-5H,1-3H3,(H,8,11)(H,9,10);5-6H,2-4H2,1H3,(H,8,9);1-3H,8-9H2/t31-,32-,36?,37?,41+,42+,46+,47+;2*27-,28-,32?,33?,40+,41+;17-,20?,21?,24?;15-,20+;10-,14+;;5-;5-,6-;/m111111.00./s1
• InChIKey: ANHSFNULFIBTCE-WLKMFVRMSA-N
• XLogP: 55.86
• TPSA: 759.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 43
• Rotatable Bonds: 36
• Heavy Atoms: 324
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4584.85
LogP ≤ 5	55.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid?

The IUPAC name of 4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid (CID 157169643) is 4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid.

What is the SMILES notation for 4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid?

The canonical SMILES for 4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)C[C@H](C(=O)N1C[C@H](C)C[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H](C)CN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]5)cc4)c4c3C3CCC4C3)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.C[C@@H]1CC(c2ncc(-c3ccc(-c4ccc(OS(=O)(=O)C(F)(F)F)c5c4C4CCC5C4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@@H](C2=Nc3ccc(-c4ccc(-c5ccc(-c6cnc([C@@H]7C[C@@H](C)CN7C(=O)OC(C)(C)C)[nH]6)cc5)c5c4C4CCC5C4)cc3C2)N(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@@H](C2=Nc3ccc(-c4ccc(-c5ccc(-c6cnc([C@@H]7C[C@@H](C)CN7C(=O)OC(C)(C)C)[nH]6)cc5)c5c4C4CCC5C4)cc3C2)N(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@@H](c2cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3[nH]2)N(C(=O)OC(C)(C)C)C1.C[C@@H]1C[C@@H](c2nc3ccc(Br)cc3[nH]2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC[C@H](C(=O)O)C1.Nc1ccc(Br)cc1N.

What is the InChIKey of 4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid?

The InChIKey is ANHSFNULFIBTCE-WLKMFVRMSA-N. The full InChI is InChI=1S/C54H65N5O6.2C48H57N5O4.C31H34F3N3O5S.C24H35BN2O4.C17H22BrN3O2.C12H24B2O4.C7H13NO4.C7H12O2.C6H7BrN2/c1-29(2)41(24-48(60)64-7)53(62)58-27-31(5)19-46(58)44-23-38-21-35(15-18-43(38)56-44)40-17-16-39(50-36-13-14-37(22-36)51(40)50)33-9-11-34(12-10-33)45-26-55-52(57-45)47-20-32(6)28-59(47)54(63)42(30(3)4)25-49(61)65-8;2*1-27-19-40(52(25-27)45(54)56-47(3,4)5)38-23-34-21-31(15-18-37(34)50-38)36-17-16-35(42-32-13-14-33(22-32)43(36)42)29-9-11-30(12-10-29)39-24-49-44(51-39)41-20-28(2)26-53(41)46(55)57-48(6,7)8;1-17-13-24(37(16-17)29(38)41-30(2,3)4)28-35-15-23(36-28)19-7-5-18(6-8-19)22-11-12-25(42-43(39,40)31(32,33)34)27-21-10-9-20(14-21)26(22)27;1-15-11-20(27(14-15)21(28)29-22(2,3)4)19-13-16-12-17(9-10-18(16)26-19)25-30-23(5,6)24(7,8)31-25;1-10-7-14(21(9-10)16(22)23-17(2,3)4)15-19-12-6-5-11(18)8-13(12)20-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4(2)5(6(9)10)8-7(11)12-3;1-5-2-3-6(4-5)7(8)9;7-4-1-2-5(8)6(9)3-4/h9-12,15-18,21,26,29-32,36-37,41-42,46-47H,13-14,19-20,22-25,27-28H2,1-8H3,(H,55,57);2*9-12,15-18,21,24,27-28,32-33,40-41H,13-14,19-20,22-23,25-26H2,1-8H3,(H,49,51);5-8,11-12,15,17,20-21,24H,9-10,13-14,16H2,1-4H3,(H,35,36);9-10,12-13,15,20,26H,11,14H2,1-8H3;5-6,8,10,14H,7,9H2,1-4H3,(H,19,20);1-8H3;4-5H,1-3H3,(H,8,11)(H,9,10);5-6H,2-4H2,1H3,(H,8,9);1-3H,8-9H2/t31-,32-,36?,37?,41+,42+,46+,47+;2*27-,28-,32?,33?,40+,41+;17-,20?,21?,24?;15-,20+;10-,14+;;5-;5-,6-;/m111111.00./s1.

What are the key properties of 4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid?

4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid has a molecular weight of 4584.85 g/mol, XLogP of 55.86, 36 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzene-1,2-diamine;tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;bis(tert-butyl (2S,4R)-4-methyl-2-[5-[6-[4-[2-[(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate);tert-butyl (2S,4R)-4-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (4R)-4-methyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S,4R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-indol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1S,3S)-3-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 157169643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).