tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C173H217B4Br5N18O24 — CID 157055687

IUPACtert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)Cc1cc(Br)ccc1-2.C.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1.CC(C)=C1c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc21.CC(C)=C1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)=C1c2cc(Br)ccc2-c2ccc(Br)cc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(=C(C)C)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C44H54N8O6.C40H48N6O4.C28H36B2O4.C16H12Br2.C13H8Br2.C12H24B2O4.C12H18BrN3O2.C7H13NO4.CH4/c1-23(2)36-30-19-26(32-21-45-39(47-32)34-11-9-17-51(34)41(53)37(24(3)4)49-43(55)57-7)13-15-28(30)29-16-14-27(20-31(29)36)33-22-46-40(48-33)35-12-10-18-52(35)42(54)38(25(5)6)50-44(56)58-8;1-23(2)34-28-19-24(30-21-41-35(43-30)32-11-9-17-45(32)37(47)49-39(3,4)5)13-15-26(28)27-16-14-25(20-29(27)34)31-22-42-36(44-31)33-12-10-18-46(33)38(48)50-40(6,7)8;1-17(2)24-22-15-18(29-31-25(3,4)26(5,6)32-29)11-13-20(22)21-14-12-19(16-23(21)24)30-33-27(7,8)28(9,10)34-30;1-9(2)16-14-7-10(17)3-5-12(14)13-6-4-11(18)8-15(13)16;14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10;1-4(2)5(6(9)10)8-7(11)12-3;/h13-16,19-22,24-25,34-35,37-38H,9-12,17-18H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);13-16,19-22,32-33H,9-12,17-18H2,1-8H3,(H,41,43)(H,42,44);11-16H,1-10H3;3-8H,1-2H3;1-4,6-7H,5H2;1-8H3;7-8H,4-6H2,1-3H3,(H,14,15);4-5H,1-3H3,(H,8,11)(H,9,10);1H4/t34-,35-,37-,38-;32-,33-;;;;;8-;5-;/m00....00./s1
InChIKeyAASOVAJOEGCESY-SOPMKQRZSA-N
MW3375.51 g/mol
LogP39.31
Rot. Bonds21

About tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157055687) has the molecular formula C173H217B4Br5N18O24 and a molecular weight of 3375.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID157055687
Molecular FormulaC173H217B4Br5N18O24
Molecular Weight3375.51 g/mol
Exact Mass3369.26
IUPAC Nametert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)Cc1cc(Br)ccc1-2.C.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1.CC(C)=C1c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc21.CC(C)=C1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)=C1c2cc(Br)ccc2-c2ccc(Br)cc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(=C(C)C)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C44H54N8O6.C40H48N6O4.C28H36B2O4.C16H12Br2.C13H8Br2.C12H24B2O4.C12H18BrN3O2.C7H13NO4.CH4/c1-23(2)36-30-19-26(32-21-45-39(47-32)34-11-9-17-51(34)41(53)37(24(3)4)49-43(55)57-7)13-15-28(30)29-16-14-27(20-31(29)36)33-22-46-40(48-33)35-12-10-18-52(35)42(54)38(25(5)6)50-44(56)58-8;1-23(2)34-28-19-24(30-21-41-35(43-30)32-11-9-17-45(32)37(47)49-39(3,4)5)13-15-26(28)27-16-14-25(20-29(27)34)31-22-42-36(44-31)33-12-10-18-46(33)38(48)50-40(6,7)8;1-17(2)24-22-15-18(29-31-25(3,4)26(5,6)32-29)11-13-20(22)21-14-12-19(16-23(21)24)30-33-27(7,8)28(9,10)34-30;1-9(2)16-14-7-10(17)3-5-12(14)13-6-4-11(18)8-15(13)16;14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10;1-4(2)5(6(9)10)8-7(11)12-3;/h13-16,19-22,24-25,34-35,37-38H,9-12,17-18H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);13-16,19-22,32-33H,9-12,17-18H2,1-8H3,(H,41,43)(H,42,44);11-16H,1-10H3;3-8H,1-2H3;1-4,6-7H,5H2;1-8H3;7-8H,4-6H2,1-3H3,(H,14,15);4-5H,1-3H3,(H,8,11)(H,9,10);1H4/t34-,35-,37-,38-;32-,33-;;;;;8-;5-;/m00....00./s1
InChIKeyAASOVAJOEGCESY-SOPMKQRZSA-N
XLogP39.31
TPSA498.77 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms224
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003375.51
LogP ≤ 539.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

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-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157055687) is tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2c(c1)Cc1cc(Br)ccc1-2.C.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1.CC(C)=C1c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc21.CC(C)=C1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)=C1c2cc(Br)ccc2-c2ccc(Br)cc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(=C(C)C)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)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-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is AASOVAJOEGCESY-SOPMKQRZSA-N. The full InChI is InChI=1S/C44H54N8O6.C40H48N6O4.C28H36B2O4.C16H12Br2.C13H8Br2.C12H24B2O4.C12H18BrN3O2.C7H13NO4.CH4/c1-23(2)36-30-19-26(32-21-45-39(47-32)34-11-9-17-51(34)41(53)37(24(3)4)49-43(55)57-7)13-15-28(30)29-16-14-27(20-31(29)36)33-22-46-40(48-33)35-12-10-18-52(35)42(54)38(25(5)6)50-44(56)58-8;1-23(2)34-28-19-24(30-21-41-35(43-30)32-11-9-17-45(32)37(47)49-39(3,4)5)13-15-26(28)27-16-14-25(20-29(27)34)31-22-42-36(44-31)33-12-10-18-46(33)38(48)50-40(6,7)8;1-17(2)24-22-15-18(29-31-25(3,4)26(5,6)32-29)11-13-20(22)21-14-12-19(16-23(21)24)30-33-27(7,8)28(9,10)34-30;1-9(2)16-14-7-10(17)3-5-12(14)13-6-4-11(18)8-15(13)16;14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10;1-4(2)5(6(9)10)8-7(11)12-3;/h13-16,19-22,24-25,34-35,37-38H,9-12,17-18H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);13-16,19-22,32-33H,9-12,17-18H2,1-8H3,(H,41,43)(H,42,44);11-16H,1-10H3;3-8H,1-2H3;1-4,6-7H,5H2;1-8H3;7-8H,4-6H2,1-3H3,(H,14,15);4-5H,1-3H3,(H,8,11)(H,9,10);1H4/t34-,35-,37-,38-;32-,33-;;;;;8-;5-;/m00....00./s1.
What are the key properties of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 3375.51 g/mol, XLogP of 39.31, 21 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9H-fluorene;2,7-dibromo-9-propan-2-ylidenefluorene;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-propan-2-ylidenefluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[9-propan-2-ylidene-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157055687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).