tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C146H169BBrF6N21O20 — CID 161296786

IUPACtert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C47H52F2N8O6.C43H46F2N6O4.C25H24BrF2N3O2.C24H34BN3O4.C7H13NO4/c1-23(2)38(54-45(60)62-5)43(58)56-17-7-8-37(56)41-50-22-36(53-41)27-11-15-31-30-14-10-25(19-32(30)47(48,49)33(31)20-27)26-12-16-34-35(21-26)52-42(51-34)40-28-9-13-29(18-28)57(40)44(59)39(24(3)4)55-46(61)63-6;1-41(2,3)54-39(52)50-17-7-8-35(50)37-46-22-34(49-37)25-11-15-29-28-14-10-23(19-30(28)43(44,45)31(29)20-25)24-12-16-32-33(21-24)48-38(47-32)36-26-9-13-27(18-26)51(36)40(53)55-42(4,5)6;1-24(2,3)33-23(32)31-10-4-5-21(31)22-29-13-20(30-22)14-6-8-16-17-9-7-15(26)12-19(17)25(27,28)18(16)11-14;1-22(2,3)30-21(29)28-16-10-8-14(12-16)19(28)20-26-17-11-9-15(13-18(17)27-20)25-31-23(4,5)24(6,7)32-25;1-4(2)5(6(9)10)8-7(11)12-3/h10-12,14-16,19-24,28-29,37-40H,7-9,13,17-18H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61);10-12,14-16,19-22,26-27,35-36H,7-9,13,17-18H2,1-6H3,(H,46,49)(H,47,48);6-9,11-13,21H,4-5,10H2,1-3H3,(H,29,30);9,11,13-14,16,19H,8,10,12H2,1-7H3,(H,26,27);4-5H,1-3H3,(H,8,11)(H,9,10)/t28-,29+,37-,38-,39-,40-;26-,27+,35-,36-;21-;14-,16+,19-;5-/m00000/s1
InChIKeyVHBRVLLTUQSSGR-VUMOHDGESA-N
MW2742.79 g/mol
LogP30.30
Rot. Bonds21

About tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 161296786) has the molecular formula C146H169BBrF6N21O20 and a molecular weight of 2742.79 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID161296786
Molecular FormulaC146H169BBrF6N21O20
Molecular Weight2742.79 g/mol
Exact Mass2740.20
IUPAC Nametert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C47H52F2N8O6.C43H46F2N6O4.C25H24BrF2N3O2.C24H34BN3O4.C7H13NO4/c1-23(2)38(54-45(60)62-5)43(58)56-17-7-8-37(56)41-50-22-36(53-41)27-11-15-31-30-14-10-25(19-32(30)47(48,49)33(31)20-27)26-12-16-34-35(21-26)52-42(51-34)40-28-9-13-29(18-28)57(40)44(59)39(24(3)4)55-46(61)63-6;1-41(2,3)54-39(52)50-17-7-8-35(50)37-46-22-34(49-37)25-11-15-29-28-14-10-23(19-30(28)43(44,45)31(29)20-25)24-12-16-32-33(21-24)48-38(47-32)36-26-9-13-27(18-26)51(36)40(53)55-42(4,5)6;1-24(2,3)33-23(32)31-10-4-5-21(31)22-29-13-20(30-22)14-6-8-16-17-9-7-15(26)12-19(17)25(27,28)18(16)11-14;1-22(2,3)30-21(29)28-16-10-8-14(12-16)19(28)20-26-17-11-9-15(13-18(17)27-20)25-31-23(4,5)24(6,7)32-25;1-4(2)5(6(9)10)8-7(11)12-3/h10-12,14-16,19-24,28-29,37-40H,7-9,13,17-18H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61);10-12,14-16,19-22,26-27,35-36H,7-9,13,17-18H2,1-6H3,(H,46,49)(H,47,48);6-9,11-13,21H,4-5,10H2,1-3H3,(H,29,30);9,11,13-14,16,19H,8,10,12H2,1-7H3,(H,26,27);4-5H,1-3H3,(H,8,11)(H,9,10)/t28-,29+,37-,38-,39-,40-;26-,27+,35-,36-;21-;14-,16+,19-;5-/m00000/s1
InChIKeyVHBRVLLTUQSSGR-VUMOHDGESA-N
XLogP30.30
TPSA501.61 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms195
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002742.79
LogP ≤ 530.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 161296786) is tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VHBRVLLTUQSSGR-VUMOHDGESA-N. The full InChI is InChI=1S/C47H52F2N8O6.C43H46F2N6O4.C25H24BrF2N3O2.C24H34BN3O4.C7H13NO4/c1-23(2)38(54-45(60)62-5)43(58)56-17-7-8-37(56)41-50-22-36(53-41)27-11-15-31-30-14-10-25(19-32(30)47(48,49)33(31)20-27)26-12-16-34-35(21-26)52-42(51-34)40-28-9-13-29(18-28)57(40)44(59)39(24(3)4)55-46(61)63-6;1-41(2,3)54-39(52)50-17-7-8-35(50)37-46-22-34(49-37)25-11-15-29-28-14-10-23(19-30(28)43(44,45)31(29)20-25)24-12-16-32-33(21-24)48-38(47-32)36-26-9-13-27(18-26)51(36)40(53)55-42(4,5)6;1-24(2,3)33-23(32)31-10-4-5-21(31)22-29-13-20(30-22)14-6-8-16-17-9-7-15(26)12-19(17)25(27,28)18(16)11-14;1-22(2,3)30-21(29)28-16-10-8-14(12-16)19(28)20-26-17-11-9-15(13-18(17)27-20)25-31-23(4,5)24(6,7)32-25;1-4(2)5(6(9)10)8-7(11)12-3/h10-12,14-16,19-24,28-29,37-40H,7-9,13,17-18H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61);10-12,14-16,19-22,26-27,35-36H,7-9,13,17-18H2,1-6H3,(H,46,49)(H,47,48);6-9,11-13,21H,4-5,10H2,1-3H3,(H,29,30);9,11,13-14,16,19H,8,10,12H2,1-7H3,(H,26,27);4-5H,1-3H3,(H,8,11)(H,9,10)/t28-,29+,37-,38-,39-,40-;26-,27+,35-,36-;21-;14-,16+,19-;5-/m00000/s1.
What are the key properties of tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 2742.79 g/mol, XLogP of 30.30, 21 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161296786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).