tert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C270H342Cl10F19N29O51 — CID 161363881

IUPACtert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC[C@H](CC(=O)OC)C(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(NC(=O)[C@@H](N)COC)C1.COC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.COC[C@@H]1CC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CCC4CCC4)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.COC[C@H](CC(=O)OC(C)(C)C)C(=O)O.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C(=O)OC(C)(C)C)C3CCC3)n2C)cc1)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)CC(F)(F)F)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C(=O)OC(C)(C)C)C3CCC3)n2C)cc1)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC)CC(F)(F)F)C1.COC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC)CC(F)(F)F)C1.C[C@H](CC(=O)OC(C)(C)C)C(=O)O.Cn1c(-c2ccc(Oc3cc(Cl)cc(F)c3C=O)cc2)cnc1CN(C(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C54H66Cl2F4N6O9.C53H64Cl2F4N6O9.C49H55Cl2F4N5O6.C27H29ClFN3O4.C26H36ClF3N4O6.C23H34ClN3O5.C19H24ClF3N2O3.C10H18O5.C9H16O4/c1-33(48(68)62-43(31-72-6)49(69)63-53(27-34-13-17-37(55)18-14-34)22-9-23-65(32-53)50(70)36(24-47(67)73-7)28-54(58,59)60)12-21-41-42(57)25-38(56)26-45(41)74-40-19-15-35(16-20-40)44-29-61-46(64(44)5)30-66(39-10-8-11-39)51(71)75-52(2,3)4;1-32(47(68)61-42(30-72-6)48(69)62-52(26-33-12-16-36(54)17-13-33)21-8-22-64(31-52)49(70)35(23-46(66)67)27-53(57,58)59)11-20-40-41(56)24-37(55)25-44(40)73-39-18-14-34(15-19-39)43-28-60-45(63(43)5)29-65(38-9-7-10-38)50(71)74-51(2,3)4;1-30-42(61)20-35(28-65-3)46(63)57-48(24-32-8-13-36(50)14-9-32)18-5-19-59(29-48)47(64)34(25-49(53,54)55)21-45(62)60(30)27-39-40(52)22-37(51)23-43(39)66-38-15-11-33(12-16-38)41-26-56-44(58(41)2)17-10-31-6-4-7-31;1-27(2,3)36-26(34)32(19-6-5-7-19)15-25-30-14-23(31(25)4)17-8-10-20(11-9-17)35-24-13-18(28)12-22(29)21(24)16-33;1-16(31)22(36)32-20(14-39-2)23(37)33-25(12-17-5-7-19(27)8-6-17)9-4-10-34(15-25)24(38)18(11-21(35)40-3)13-26(28,29)30;1-4-17(12-20(28)32-3)22(30)27-11-5-10-23(15-27,26-21(29)19(25)14-31-2)13-16-6-8-18(24)9-7-16;1-28-16(26)9-14(11-19(21,22)23)17(27)25-8-2-7-18(24,12-25)10-13-3-5-15(20)6-4-13;1-10(2,3)15-8(11)5-7(6-14-4)9(12)13;1-6(8(11)12)5-7(10)13-9(2,3)4/h13-20,25-26,29,33,36,39,43H,8-12,21-24,27-28,30-32H2,1-7H3,(H,62,68)(H,63,69);12-19,24-25,28,32,35,38,42H,7-11,20-23,26-27,29-31H2,1-6H3,(H,61,68)(H,62,69)(H,66,67);8-9,11-16,22-23,26,30-31,34-35H,4-7,10,17-21,24-25,27-29H2,1-3H3,(H,57,63);8-14,16,19H,5-7,15H2,1-4H3;5-8,16,18,20H,4,9-15,31H2,1-3H3,(H,32,36)(H,33,37);6-9,17,19H,4-5,10-15,25H2,1-3H3,(H,26,29);3-6,14H,2,7-12,24H2,1H3;7H,5-6H2,1-4H3,(H,12,13);6H,5H2,1-4H3,(H,11,12)/t33-,36+,43+,53-;32-,35+,42+,52-;30-,34-,35-,48+;;16-,18-,20-,25+;17-,19+,23-;14-,18+;7-;6-/m110.01001/s1
InChIKeyVPOAAXDCAMUWOI-OCAIAZNSSA-N
MW5525.35 g/mol
LogP46.44
Rot. Bonds98

About tert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

tert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 161363881) has the molecular formula C270H342Cl10F19N29O51 and a molecular weight of 5525.35 g/mol. Its IUPAC name is tert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Nametert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID161363881
Molecular FormulaC270H342Cl10F19N29O51
Molecular Weight5525.35 g/mol
Exact Mass5517.16
IUPAC Nametert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC[C@H](CC(=O)OC)C(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(NC(=O)[C@@H](N)COC)C1.COC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.COC[C@@H]1CC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CCC4CCC4)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.COC[C@H](CC(=O)OC(C)(C)C)C(=O)O.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C(=O)OC(C)(C)C)C3CCC3)n2C)cc1)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)CC(F)(F)F)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C(=O)OC(C)(C)C)C3CCC3)n2C)cc1)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC)CC(F)(F)F)C1.COC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC)CC(F)(F)F)C1.C[C@H](CC(=O)OC(C)(C)C)C(=O)O.Cn1c(-c2ccc(Oc3cc(Cl)cc(F)c3C=O)cc2)cnc1CN(C(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C54H66Cl2F4N6O9.C53H64Cl2F4N6O9.C49H55Cl2F4N5O6.C27H29ClFN3O4.C26H36ClF3N4O6.C23H34ClN3O5.C19H24ClF3N2O3.C10H18O5.C9H16O4/c1-33(48(68)62-43(31-72-6)49(69)63-53(27-34-13-17-37(55)18-14-34)22-9-23-65(32-53)50(70)36(24-47(67)73-7)28-54(58,59)60)12-21-41-42(57)25-38(56)26-45(41)74-40-19-15-35(16-20-40)44-29-61-46(64(44)5)30-66(39-10-8-11-39)51(71)75-52(2,3)4;1-32(47(68)61-42(30-72-6)48(69)62-52(26-33-12-16-36(54)17-13-33)21-8-22-64(31-52)49(70)35(23-46(66)67)27-53(57,58)59)11-20-40-41(56)24-37(55)25-44(40)73-39-18-14-34(15-19-39)43-28-60-45(63(43)5)29-65(38-9-7-10-38)50(71)74-51(2,3)4;1-30-42(61)20-35(28-65-3)46(63)57-48(24-32-8-13-36(50)14-9-32)18-5-19-59(29-48)47(64)34(25-49(53,54)55)21-45(62)60(30)27-39-40(52)22-37(51)23-43(39)66-38-15-11-33(12-16-38)41-26-56-44(58(41)2)17-10-31-6-4-7-31;1-27(2,3)36-26(34)32(19-6-5-7-19)15-25-30-14-23(31(25)4)17-8-10-20(11-9-17)35-24-13-18(28)12-22(29)21(24)16-33;1-16(31)22(36)32-20(14-39-2)23(37)33-25(12-17-5-7-19(27)8-6-17)9-4-10-34(15-25)24(38)18(11-21(35)40-3)13-26(28,29)30;1-4-17(12-20(28)32-3)22(30)27-11-5-10-23(15-27,26-21(29)19(25)14-31-2)13-16-6-8-18(24)9-7-16;1-28-16(26)9-14(11-19(21,22)23)17(27)25-8-2-7-18(24,12-25)10-13-3-5-15(20)6-4-13;1-10(2,3)15-8(11)5-7(6-14-4)9(12)13;1-6(8(11)12)5-7(10)13-9(2,3)4/h13-20,25-26,29,33,36,39,43H,8-12,21-24,27-28,30-32H2,1-7H3,(H,62,68)(H,63,69);12-19,24-25,28,32,35,38,42H,7-11,20-23,26-27,29-31H2,1-6H3,(H,61,68)(H,62,69)(H,66,67);8-9,11-16,22-23,26,30-31,34-35H,4-7,10,17-21,24-25,27-29H2,1-3H3,(H,57,63);8-14,16,19H,5-7,15H2,1-4H3;5-8,16,18,20H,4,9-15,31H2,1-3H3,(H,32,36)(H,33,37);6-9,17,19H,4-5,10-15,25H2,1-3H3,(H,26,29);3-6,14H,2,7-12,24H2,1H3;7H,5-6H2,1-4H3,(H,12,13);6H,5H2,1-4H3,(H,11,12)/t33-,36+,43+,53-;32-,35+,42+,52-;30-,34-,35-,48+;;16-,18-,20-,25+;17-,19+,23-;14-,18+;7-;6-/m110.01001/s1
InChIKeyVPOAAXDCAMUWOI-OCAIAZNSSA-N
XLogP46.44
TPSA1009.07 Ų
H-Bond Donors14
H-Bond Acceptors59
Rotatable Bonds98
Heavy Atoms379
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005525.35
LogP ≤ 546.44
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1059

Analyze tert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of tert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 161363881) is tert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for tert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for tert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC[C@H](CC(=O)OC)C(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(NC(=O)[C@@H](N)COC)C1.COC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.COC[C@@H]1CC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CCC4CCC4)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.COC[C@H](CC(=O)OC(C)(C)C)C(=O)O.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C(=O)OC(C)(C)C)C3CCC3)n2C)cc1)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)CC(F)(F)F)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C(=O)OC(C)(C)C)C3CCC3)n2C)cc1)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC)CC(F)(F)F)C1.COC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC)CC(F)(F)F)C1.C[C@H](CC(=O)OC(C)(C)C)C(=O)O.Cn1c(-c2ccc(Oc3cc(Cl)cc(F)c3C=O)cc2)cnc1CN(C(=O)OC(C)(C)C)C1CCC1.
What is the InChIKey of tert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is VPOAAXDCAMUWOI-OCAIAZNSSA-N. The full InChI is InChI=1S/C54H66Cl2F4N6O9.C53H64Cl2F4N6O9.C49H55Cl2F4N5O6.C27H29ClFN3O4.C26H36ClF3N4O6.C23H34ClN3O5.C19H24ClF3N2O3.C10H18O5.C9H16O4/c1-33(48(68)62-43(31-72-6)49(69)63-53(27-34-13-17-37(55)18-14-34)22-9-23-65(32-53)50(70)36(24-47(67)73-7)28-54(58,59)60)12-21-41-42(57)25-38(56)26-45(41)74-40-19-15-35(16-20-40)44-29-61-46(64(44)5)30-66(39-10-8-11-39)51(71)75-52(2,3)4;1-32(47(68)61-42(30-72-6)48(69)62-52(26-33-12-16-36(54)17-13-33)21-8-22-64(31-52)49(70)35(23-46(66)67)27-53(57,58)59)11-20-40-41(56)24-37(55)25-44(40)73-39-18-14-34(15-19-39)43-28-60-45(63(43)5)29-65(38-9-7-10-38)50(71)74-51(2,3)4;1-30-42(61)20-35(28-65-3)46(63)57-48(24-32-8-13-36(50)14-9-32)18-5-19-59(29-48)47(64)34(25-49(53,54)55)21-45(62)60(30)27-39-40(52)22-37(51)23-43(39)66-38-15-11-33(12-16-38)41-26-56-44(58(41)2)17-10-31-6-4-7-31;1-27(2,3)36-26(34)32(19-6-5-7-19)15-25-30-14-23(31(25)4)17-8-10-20(11-9-17)35-24-13-18(28)12-22(29)21(24)16-33;1-16(31)22(36)32-20(14-39-2)23(37)33-25(12-17-5-7-19(27)8-6-17)9-4-10-34(15-25)24(38)18(11-21(35)40-3)13-26(28,29)30;1-4-17(12-20(28)32-3)22(30)27-11-5-10-23(15-27,26-21(29)19(25)14-31-2)13-16-6-8-18(24)9-7-16;1-28-16(26)9-14(11-19(21,22)23)17(27)25-8-2-7-18(24,12-25)10-13-3-5-15(20)6-4-13;1-10(2,3)15-8(11)5-7(6-14-4)9(12)13;1-6(8(11)12)5-7(10)13-9(2,3)4/h13-20,25-26,29,33,36,39,43H,8-12,21-24,27-28,30-32H2,1-7H3,(H,62,68)(H,63,69);12-19,24-25,28,32,35,38,42H,7-11,20-23,26-27,29-31H2,1-6H3,(H,61,68)(H,62,69)(H,66,67);8-9,11-16,22-23,26,30-31,34-35H,4-7,10,17-21,24-25,27-29H2,1-3H3,(H,57,63);8-14,16,19H,5-7,15H2,1-4H3;5-8,16,18,20H,4,9-15,31H2,1-3H3,(H,32,36)(H,33,37);6-9,17,19H,4-5,10-15,25H2,1-3H3,(H,26,29);3-6,14H,2,7-12,24H2,1H3;7H,5-6H2,1-4H3,(H,12,13);6H,5H2,1-4H3,(H,11,12)/t33-,36+,43+,53-;32-,35+,42+,52-;30-,34-,35-,48+;;16-,18-,20-,25+;17-,19+,23-;14-,18+;7-;6-/m110.01001/s1.
What are the key properties of tert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
tert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 5525.35 g/mol, XLogP of 46.44, 98 rotatable bonds, 14 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[4-(5-chloro-3-fluoro-2-formylphenoxy)phenyl]-1-methylimidazol-2-yl]methyl]-N-cyclobutylcarbamate;(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-(2-cyclobutylethyl)-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid;(2S)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (3S)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3R)-3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]pentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;methyl (3S)-3-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 161363881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).