acetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane

C217H258BBr6F10N23O31Sn — CID 158801634

IUPACacetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane
SMILESC.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)O.CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6CCCN6C(=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.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)OC)[nH]5)ccc3-4)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.FC1(F)c2cc(Br)ccc2-c2ccc(Br)cc21.N.O=C1c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C46H52F2N8O6.C41H44F2N6O4.C25H24BrF2N3O2.C25H24BrF2NO5.C22H32BN3O4.C13H6Br2F2.C13H6Br2O.C7H13NO4.C6H12O2.C4H7O.3C4H9.C2H4O2.CH4.H3N.Sn/c1-24(2)38(53-44(59)61-6)42(57)55-18-9-11-37(55)41-50-33-17-14-27(22-34(33)51-41)26-12-15-29-30-16-13-28(21-32(30)46(47,48)31(29)20-26)35-23-49-40(52-35)36-10-8-19-56(36)43(58)39(25(3)4)54(5)45(60)62-7;1-39(2,3)52-37(50)48-17-7-9-33(48)35-44-22-32(47-35)25-12-15-27-26-14-11-23(19-28(26)41(42,43)29(27)20-25)24-13-16-30-31(21-24)46-36(45-30)34-10-8-18-49(34)38(51)53-40(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;1-24(2,3)34-23(32)29-10-4-5-20(29)22(31)33-13-21(30)14-6-8-16-17-9-7-15(26)12-19(17)25(27,28)18(16)11-14;1-20(2,3)28-19(27)26-12-8-9-17(26)18-24-15-11-10-14(13-16(15)25-18)23-29-21(4,5)22(6,7)30-23;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16,17)11(9)5-7;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7;1-4(2)5(6(9)10)8-7(11)12-3;1-5(7)8-6(2,3)4;1-3-5-4-2;3*1-3-4-2;1-2(3)4;;;/h12-17,20-25,36-39H,8-11,18-19H2,1-7H3,(H,49,52)(H,50,51)(H,53,59);11-16,19-22,33-34H,7-10,17-18H2,1-6H3,(H,44,47)(H,45,46);6-9,11-13,21H,4-5,10H2,1-3H3,(H,29,30);6-9,11-12,20H,4-5,10,13H2,1-3H3;10-11,13,17H,8-9,12H2,1-7H3,(H,24,25);1-6H;1-6H;4-5H,1-3H3,(H,8,11)(H,9,10);1-4H3;1,4H2,2H3;3*1,3-4H2,2H3;1H3,(H,3,4);1H4;1H3;/t36-,37-,38-,39-;33-,34-;21-;20-;17-;;;5-;;;;;;;;;/m00000..0........./s1
InChIKeyZSTIEMMBJYSYNA-QJJNKGAZSA-N
MW4483.51 g/mol
LogP53.08
Rot. Bonds37

About acetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane

acetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane (PubChem CID 158801634) has the molecular formula C217H258BBr6F10N23O31Sn and a molecular weight of 4483.51 g/mol. Its IUPAC name is acetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

Compound Nameacetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane
PubChem CID158801634
Molecular FormulaC217H258BBr6F10N23O31Sn
Molecular Weight4483.51 g/mol
Exact Mass4476.34
IUPAC Nameacetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane
SMILESC.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)O.CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6CCCN6C(=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.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)OC)[nH]5)ccc3-4)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.FC1(F)c2cc(Br)ccc2-c2ccc(Br)cc21.N.O=C1c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C46H52F2N8O6.C41H44F2N6O4.C25H24BrF2N3O2.C25H24BrF2NO5.C22H32BN3O4.C13H6Br2F2.C13H6Br2O.C7H13NO4.C6H12O2.C4H7O.3C4H9.C2H4O2.CH4.H3N.Sn/c1-24(2)38(53-44(59)61-6)42(57)55-18-9-11-37(55)41-50-33-17-14-27(22-34(33)51-41)26-12-15-29-30-16-13-28(21-32(30)46(47,48)31(29)20-26)35-23-49-40(52-35)36-10-8-19-56(36)43(58)39(25(3)4)54(5)45(60)62-7;1-39(2,3)52-37(50)48-17-7-9-33(48)35-44-22-32(47-35)25-12-15-27-26-14-11-23(19-28(26)41(42,43)29(27)20-25)24-13-16-30-31(21-24)46-36(45-30)34-10-8-18-49(34)38(51)53-40(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;1-24(2,3)34-23(32)29-10-4-5-20(29)22(31)33-13-21(30)14-6-8-16-17-9-7-15(26)12-19(17)25(27,28)18(16)11-14;1-20(2,3)28-19(27)26-12-8-9-17(26)18-24-15-11-10-14(13-16(15)25-18)23-29-21(4,5)22(6,7)30-23;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16,17)11(9)5-7;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7;1-4(2)5(6(9)10)8-7(11)12-3;1-5(7)8-6(2,3)4;1-3-5-4-2;3*1-3-4-2;1-2(3)4;;;/h12-17,20-25,36-39H,8-11,18-19H2,1-7H3,(H,49,52)(H,50,51)(H,53,59);11-16,19-22,33-34H,7-10,17-18H2,1-6H3,(H,44,47)(H,45,46);6-9,11-13,21H,4-5,10H2,1-3H3,(H,29,30);6-9,11-12,20H,4-5,10,13H2,1-3H3;10-11,13,17H,8-9,12H2,1-7H3,(H,24,25);1-6H;1-6H;4-5H,1-3H3,(H,8,11)(H,9,10);1-4H3;1,4H2,2H3;3*1,3-4H2,2H3;1H3,(H,3,4);1H4;1H3;/t36-,37-,38-,39-;33-,34-;21-;20-;17-;;;5-;;;;;;;;;/m00000..0........./s1
InChIKeyZSTIEMMBJYSYNA-QJJNKGAZSA-N
XLogP53.08
TPSA690.63 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds37
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004483.51
LogP ≤ 553.08
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1036

Analyze acetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane?
The IUPAC name of acetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane (CID 158801634) is acetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane.
What is the SMILES notation for acetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane?
The canonical SMILES for acetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane is C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)O.CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6CCCN6C(=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.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)OC)[nH]5)ccc3-4)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.FC1(F)c2cc(Br)ccc2-c2ccc(Br)cc21.N.O=C1c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of acetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane?
The InChIKey is ZSTIEMMBJYSYNA-QJJNKGAZSA-N. The full InChI is InChI=1S/C46H52F2N8O6.C41H44F2N6O4.C25H24BrF2N3O2.C25H24BrF2NO5.C22H32BN3O4.C13H6Br2F2.C13H6Br2O.C7H13NO4.C6H12O2.C4H7O.3C4H9.C2H4O2.CH4.H3N.Sn/c1-24(2)38(53-44(59)61-6)42(57)55-18-9-11-37(55)41-50-33-17-14-27(22-34(33)51-41)26-12-15-29-30-16-13-28(21-32(30)46(47,48)31(29)20-26)35-23-49-40(52-35)36-10-8-19-56(36)43(58)39(25(3)4)54(5)45(60)62-7;1-39(2,3)52-37(50)48-17-7-9-33(48)35-44-22-32(47-35)25-12-15-27-26-14-11-23(19-28(26)41(42,43)29(27)20-25)24-13-16-30-31(21-24)46-36(45-30)34-10-8-18-49(34)38(51)53-40(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;1-24(2,3)34-23(32)29-10-4-5-20(29)22(31)33-13-21(30)14-6-8-16-17-9-7-15(26)12-19(17)25(27,28)18(16)11-14;1-20(2,3)28-19(27)26-12-8-9-17(26)18-24-15-11-10-14(13-16(15)25-18)23-29-21(4,5)22(6,7)30-23;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16,17)11(9)5-7;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7;1-4(2)5(6(9)10)8-7(11)12-3;1-5(7)8-6(2,3)4;1-3-5-4-2;3*1-3-4-2;1-2(3)4;;;/h12-17,20-25,36-39H,8-11,18-19H2,1-7H3,(H,49,52)(H,50,51)(H,53,59);11-16,19-22,33-34H,7-10,17-18H2,1-6H3,(H,44,47)(H,45,46);6-9,11-13,21H,4-5,10H2,1-3H3,(H,29,30);6-9,11-12,20H,4-5,10,13H2,1-3H3;10-11,13,17H,8-9,12H2,1-7H3,(H,24,25);1-6H;1-6H;4-5H,1-3H3,(H,8,11)(H,9,10);1-4H3;1,4H2,2H3;3*1,3-4H2,2H3;1H3,(H,3,4);1H4;1H3;/t36-,37-,38-,39-;33-,34-;21-;20-;17-;;;5-;;;;;;;;;/m00000..0........./s1.
What are the key properties of acetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane?
acetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 4483.51 g/mol, XLogP of 53.08, 37 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;2-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl acetate;tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[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]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 158801634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).