tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C183H226B3Br2F8N23O29 — CID 159226916

IUPACtert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc2-3)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C44H51F2N7O6.C42H48F2N6O5.C36H42BF2N3O5.C30H30BrF2N3O3.C12H24B2O4.C12H18BrN3O2.C7H13NO4/c1-23(2)36(50-41(56)58-5)39(54)52-15-7-8-34(52)38-48-21-33(49-38)26-10-12-29-28-11-9-25(16-30(28)44(45,46)31(29)17-26)27-18-32(47-20-27)35-19-43(13-14-43)22-53(35)40(55)37(24(3)4)51-42(57)59-6;1-23(2)35(48-38(52)54-6)37(51)50-22-41(13-14-41)19-34(50)31-18-26(20-45-31)24-9-11-27-28-12-10-25(17-30(28)42(43,44)29(27)16-24)32-21-46-36(47-32)33-8-7-15-49(33)39(53)55-40(3,4)5;1-20(2)30(41-32(44)45-7)31(43)42-19-35(12-13-35)17-29(42)28-15-22(18-40-28)21-8-10-24-25-11-9-23(16-27(25)36(38,39)26(24)14-21)37-46-33(3,4)34(5,6)47-37;1-16(2)26(35-28(38)39-3)27(37)36-15-29(8-9-29)13-25(36)24-11-18(14-34-24)17-4-6-20-21-7-5-19(31)12-23(21)30(32,33)22(20)10-17;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/h9-12,16-17,20-21,23-24,34-37H,7-8,13-15,18-19,22H2,1-6H3,(H,48,49)(H,50,56)(H,51,57);9-12,16-17,20-21,23,33-35H,7-8,13-15,18-19,22H2,1-6H3,(H,46,47)(H,48,52);8-11,14,16,18,20,29-30H,12-13,15,17,19H2,1-7H3,(H,41,44);4-7,10,12,14,16,25-26H,8-9,11,13,15H2,1-3H3,(H,35,38);1-8H3;7-8H,4-6H2,1-3H3,(H,14,15);4-5H,1-3H3,(H,8,11)(H,9,10)/t34-,35-,36-,37-;33-,34-,35-;29-,30-;25-,26-;;8-;5-/m0000.00/s1
InChIKeyKSKDMFOCTTYEMB-BWCXUBTISA-N
MW3556.18 g/mol
LogP33.92
Rot. Bonds33

About tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;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-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159226916) has the molecular formula C183H226B3Br2F8N23O29 and a molecular weight of 3556.18 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;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-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159226916
Molecular FormulaC183H226B3Br2F8N23O29
Molecular Weight3556.18 g/mol
Exact Mass3552.54
IUPAC Nametert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc2-3)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C44H51F2N7O6.C42H48F2N6O5.C36H42BF2N3O5.C30H30BrF2N3O3.C12H24B2O4.C12H18BrN3O2.C7H13NO4/c1-23(2)36(50-41(56)58-5)39(54)52-15-7-8-34(52)38-48-21-33(49-38)26-10-12-29-28-11-9-25(16-30(28)44(45,46)31(29)17-26)27-18-32(47-20-27)35-19-43(13-14-43)22-53(35)40(55)37(24(3)4)51-42(57)59-6;1-23(2)35(48-38(52)54-6)37(51)50-22-41(13-14-41)19-34(50)31-18-26(20-45-31)24-9-11-27-28-12-10-25(17-30(28)42(43,44)29(27)16-24)32-21-46-36(47-32)33-8-7-15-49(33)39(53)55-40(3,4)5;1-20(2)30(41-32(44)45-7)31(43)42-19-35(12-13-35)17-29(42)28-15-22(18-40-28)21-8-10-24-25-11-9-23(16-27(25)36(38,39)26(24)14-21)37-46-33(3,4)34(5,6)47-37;1-16(2)26(35-28(38)39-3)27(37)36-15-29(8-9-29)13-25(36)24-11-18(14-34-24)17-4-6-20-21-7-5-19(31)12-23(21)30(32,33)22(20)10-17;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/h9-12,16-17,20-21,23-24,34-37H,7-8,13-15,18-19,22H2,1-6H3,(H,48,49)(H,50,56)(H,51,57);9-12,16-17,20-21,23,33-35H,7-8,13-15,18-19,22H2,1-6H3,(H,46,47)(H,48,52);8-11,14,16,18,20,29-30H,12-13,15,17,19H2,1-7H3,(H,41,44);4-7,10,12,14,16,25-26H,8-9,11,13,15H2,1-3H3,(H,35,38);1-8H3;7-8H,4-6H2,1-3H3,(H,14,15);4-5H,1-3H3,(H,8,11)(H,9,10)/t34-,35-,36-,37-;33-,34-,35-;29-,30-;25-,26-;;8-;5-/m0000.00/s1
InChIKeyKSKDMFOCTTYEMB-BWCXUBTISA-N
XLogP33.92
TPSA618.77 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds33
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003556.18
LogP ≤ 533.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Analyze tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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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-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;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-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159226916) is tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;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-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;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-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc2-3)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1)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-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is KSKDMFOCTTYEMB-BWCXUBTISA-N. The full InChI is InChI=1S/C44H51F2N7O6.C42H48F2N6O5.C36H42BF2N3O5.C30H30BrF2N3O3.C12H24B2O4.C12H18BrN3O2.C7H13NO4/c1-23(2)36(50-41(56)58-5)39(54)52-15-7-8-34(52)38-48-21-33(49-38)26-10-12-29-28-11-9-25(16-30(28)44(45,46)31(29)17-26)27-18-32(47-20-27)35-19-43(13-14-43)22-53(35)40(55)37(24(3)4)51-42(57)59-6;1-23(2)35(48-38(52)54-6)37(51)50-22-41(13-14-41)19-34(50)31-18-26(20-45-31)24-9-11-27-28-12-10-25(17-30(28)42(43,44)29(27)16-24)32-21-46-36(47-32)33-8-7-15-49(33)39(53)55-40(3,4)5;1-20(2)30(41-32(44)45-7)31(43)42-19-35(12-13-35)17-29(42)28-15-22(18-40-28)21-8-10-24-25-11-9-23(16-27(25)36(38,39)26(24)14-21)37-46-33(3,4)34(5,6)47-37;1-16(2)26(35-28(38)39-3)27(37)36-15-29(8-9-29)13-25(36)24-11-18(14-34-24)17-4-6-20-21-7-5-19(31)12-23(21)30(32,33)22(20)10-17;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/h9-12,16-17,20-21,23-24,34-37H,7-8,13-15,18-19,22H2,1-6H3,(H,48,49)(H,50,56)(H,51,57);9-12,16-17,20-21,23,33-35H,7-8,13-15,18-19,22H2,1-6H3,(H,46,47)(H,48,52);8-11,14,16,18,20,29-30H,12-13,15,17,19H2,1-7H3,(H,41,44);4-7,10,12,14,16,25-26H,8-9,11,13,15H2,1-3H3,(H,35,38);1-8H3;7-8H,4-6H2,1-3H3,(H,14,15);4-5H,1-3H3,(H,8,11)(H,9,10)/t34-,35-,36-,37-;33-,34-,35-;29-,30-;25-,26-;;8-;5-/m0000.00/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-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;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-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;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 3556.18 g/mol, XLogP of 33.92, 33 rotatable bonds, 10 hydrogen bond donors, and 35 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-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;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 159226916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).