(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate

C239H254Cl4F24N22O52 — CID 158347291

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.COc1cccc(CC[C@H]2C(=O)N(C(=O)C[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)O)c1.C[C@@H](CC(=O)N1C(=O)[C@H](CCc2cccc(Cl)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc(OC(F)(F)F)cc1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc2c(c1)OCO2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(F)c1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccn1.Cc1cccc(CC[C@H]2C(=O)N(C(=O)C[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)O)c1.O=C(O)[C@@H]1[C@@H](CCc2ccc(Cl)cc2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2F)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C24H29ClF3NO4.C23H20ClF2NO6.C23H28F3NO5.C23H28F3NO4.C22H24ClF4NO4.C22H25ClF3NO4.C21H20F3N3O5.C21H19F2N3O6.C21H21N3O6.C20H20FN3O4.C19H20N4O4/c1-2-33-23(32)21-18(12-11-15-7-6-10-17(25)13-15)22(31)29(21)20(30)14-19(24(26,27)28)16-8-4-3-5-9-16;1-12(14-6-8-17-18(11-14)33-23(25,26)32-17)9-19(28)27-20(22(30)31)16(21(27)29)7-5-13-3-2-4-15(24)10-13;1-32-16-9-5-6-14(12-16)10-11-17-20(22(30)31)27(21(17)29)19(28)13-18(23(24,25)26)15-7-3-2-4-8-15;1-14-6-5-7-15(12-14)10-11-17-20(22(30)31)27(21(17)29)19(28)13-18(23(24,25)26)16-8-3-2-4-9-16;23-16-8-4-7-13(18(16)24)9-10-14-19(21(31)32)28(20(14)30)17(29)11-15(22(25,26)27)12-5-2-1-3-6-12;23-15-9-6-13(7-10-15)8-11-16-19(21(30)31)27(20(16)29)18(28)12-17(22(24,25)26)14-4-2-1-3-5-14;1-11(13-2-4-14(5-3-13)32-21(22,23)24)8-17(28)27-18(20(30)31)15(19(27)29)9-12-6-7-26-16(25)10-12;1-10(12-2-3-14-15(9-12)32-21(22,23)31-14)6-17(27)26-18(20(29)30)13(19(26)28)7-11-4-5-25-16(24)8-11;1-11(13-2-3-15-16(9-13)30-10-29-15)6-18(25)24-19(21(27)28)14(20(24)26)7-12-4-5-23-17(22)8-12;1-11(13-3-2-4-14(21)10-13)7-17(25)24-18(20(27)28)15(19(24)26)8-12-5-6-23-16(22)9-12;1-11(14-4-2-3-6-21-14)8-16(24)23-17(19(26)27)13(18(23)25)9-12-5-7-22-15(20)10-12/h6-7,10,13,16,18-19,21H,2-5,8-9,11-12,14H2,1H3;2-4,6,8,10-12,16,20H,5,7,9H2,1H3,(H,30,31);5-6,9,12,15,17-18,20H,2-4,7-8,10-11,13H2,1H3,(H,30,31);5-7,12,16-18,20H,2-4,8-11,13H2,1H3,(H,30,31);4,7-8,12,14-15,19H,1-3,5-6,9-11H2,(H,31,32);6-7,9-10,14,16-17,19H,1-5,8,11-12H2,(H,30,31);2-7,10-11,15,18H,8-9H2,1H3,(H2,25,26)(H,30,31);2-5,8-10,13,18H,6-7H2,1H3,(H2,24,25)(H,29,30);2-5,8-9,11,14,19H,6-7,10H2,1H3,(H2,22,23)(H,27,28);2-6,9-11,15,18H,7-8H2,1H3,(H2,22,23)(H,27,28);2-7,10-11,13,17H,8-9H2,1H3,(H2,20,22)(H,26,27)/t18-,19+,21+;12-,16+,20-;2*17-,18+,20+;14-,15+,19+;16-,17+,19+;11-,15+,18-;10-,13+,18-;11-,14+,19-;11-,15+,18-;11-,13+,17-/m10111100000/s1
InChIKeyGRWRRJKUHNPTSL-RUGJBRLWSA-N
MW4864.53 g/mol
LogP37.83
Rot. Bonds75

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate (PubChem CID 158347291) has the molecular formula C239H254Cl4F24N22O52 and a molecular weight of 4864.53 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate
PubChem CID158347291
Molecular FormulaC239H254Cl4F24N22O52
Molecular Weight4864.53 g/mol
Exact Mass4859.63
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.COc1cccc(CC[C@H]2C(=O)N(C(=O)C[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)O)c1.C[C@@H](CC(=O)N1C(=O)[C@H](CCc2cccc(Cl)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc(OC(F)(F)F)cc1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc2c(c1)OCO2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(F)c1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccn1.Cc1cccc(CC[C@H]2C(=O)N(C(=O)C[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)O)c1.O=C(O)[C@@H]1[C@@H](CCc2ccc(Cl)cc2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2F)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C24H29ClF3NO4.C23H20ClF2NO6.C23H28F3NO5.C23H28F3NO4.C22H24ClF4NO4.C22H25ClF3NO4.C21H20F3N3O5.C21H19F2N3O6.C21H21N3O6.C20H20FN3O4.C19H20N4O4/c1-2-33-23(32)21-18(12-11-15-7-6-10-17(25)13-15)22(31)29(21)20(30)14-19(24(26,27)28)16-8-4-3-5-9-16;1-12(14-6-8-17-18(11-14)33-23(25,26)32-17)9-19(28)27-20(22(30)31)16(21(27)29)7-5-13-3-2-4-15(24)10-13;1-32-16-9-5-6-14(12-16)10-11-17-20(22(30)31)27(21(17)29)19(28)13-18(23(24,25)26)15-7-3-2-4-8-15;1-14-6-5-7-15(12-14)10-11-17-20(22(30)31)27(21(17)29)19(28)13-18(23(24,25)26)16-8-3-2-4-9-16;23-16-8-4-7-13(18(16)24)9-10-14-19(21(31)32)28(20(14)30)17(29)11-15(22(25,26)27)12-5-2-1-3-6-12;23-15-9-6-13(7-10-15)8-11-16-19(21(30)31)27(20(16)29)18(28)12-17(22(24,25)26)14-4-2-1-3-5-14;1-11(13-2-4-14(5-3-13)32-21(22,23)24)8-17(28)27-18(20(30)31)15(19(27)29)9-12-6-7-26-16(25)10-12;1-10(12-2-3-14-15(9-12)32-21(22,23)31-14)6-17(27)26-18(20(29)30)13(19(26)28)7-11-4-5-25-16(24)8-11;1-11(13-2-3-15-16(9-13)30-10-29-15)6-18(25)24-19(21(27)28)14(20(24)26)7-12-4-5-23-17(22)8-12;1-11(13-3-2-4-14(21)10-13)7-17(25)24-18(20(27)28)15(19(24)26)8-12-5-6-23-16(22)9-12;1-11(14-4-2-3-6-21-14)8-16(24)23-17(19(26)27)13(18(23)25)9-12-5-7-22-15(20)10-12/h6-7,10,13,16,18-19,21H,2-5,8-9,11-12,14H2,1H3;2-4,6,8,10-12,16,20H,5,7,9H2,1H3,(H,30,31);5-6,9,12,15,17-18,20H,2-4,7-8,10-11,13H2,1H3,(H,30,31);5-7,12,16-18,20H,2-4,8-11,13H2,1H3,(H,30,31);4,7-8,12,14-15,19H,1-3,5-6,9-11H2,(H,31,32);6-7,9-10,14,16-17,19H,1-5,8,11-12H2,(H,30,31);2-7,10-11,15,18H,8-9H2,1H3,(H2,25,26)(H,30,31);2-5,8-10,13,18H,6-7H2,1H3,(H2,24,25)(H,29,30);2-5,8-9,11,14,19H,6-7,10H2,1H3,(H2,22,23)(H,27,28);2-6,9-11,15,18H,7-8H2,1H3,(H2,22,23)(H,27,28);2-7,10-11,13,17H,8-9H2,1H3,(H2,20,22)(H,26,27)/t18-,19+,21+;12-,16+,20-;2*17-,18+,20+;14-,15+,19+;16-,17+,19+;11-,15+,18-;10-,13+,18-;11-,14+,19-;11-,15+,18-;11-,13+,17-/m10111100000/s1
InChIKeyGRWRRJKUHNPTSL-RUGJBRLWSA-N
XLogP37.83
TPSA1091.76 Ų
H-Bond Donors15
H-Bond Acceptors53
Rotatable Bonds75
Heavy Atoms341
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004864.53
LogP ≤ 537.83
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1053

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate 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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;ethyl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;ethyl (2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;methane
CID 159887069
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate
CID 157401071
(2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 157332515
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate
CID 160951713
ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
CID 158695399
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylic acid
CID 157393023
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid
CID 148520362
(2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid);(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid
CID 167536837
(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid
CID 157356880
(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid
CID 167679802
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 118303486
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid
CID 162006933

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate (CID 158347291) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.COc1cccc(CC[C@H]2C(=O)N(C(=O)C[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)O)c1.C[C@@H](CC(=O)N1C(=O)[C@H](CCc2cccc(Cl)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc(OC(F)(F)F)cc1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc2c(c1)OCO2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(F)c1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccn1.Cc1cccc(CC[C@H]2C(=O)N(C(=O)C[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)O)c1.O=C(O)[C@@H]1[C@@H](CCc2ccc(Cl)cc2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2F)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is GRWRRJKUHNPTSL-RUGJBRLWSA-N. The full InChI is InChI=1S/C24H29ClF3NO4.C23H20ClF2NO6.C23H28F3NO5.C23H28F3NO4.C22H24ClF4NO4.C22H25ClF3NO4.C21H20F3N3O5.C21H19F2N3O6.C21H21N3O6.C20H20FN3O4.C19H20N4O4/c1-2-33-23(32)21-18(12-11-15-7-6-10-17(25)13-15)22(31)29(21)20(30)14-19(24(26,27)28)16-8-4-3-5-9-16;1-12(14-6-8-17-18(11-14)33-23(25,26)32-17)9-19(28)27-20(22(30)31)16(21(27)29)7-5-13-3-2-4-15(24)10-13;1-32-16-9-5-6-14(12-16)10-11-17-20(22(30)31)27(21(17)29)19(28)13-18(23(24,25)26)15-7-3-2-4-8-15;1-14-6-5-7-15(12-14)10-11-17-20(22(30)31)27(21(17)29)19(28)13-18(23(24,25)26)16-8-3-2-4-9-16;23-16-8-4-7-13(18(16)24)9-10-14-19(21(31)32)28(20(14)30)17(29)11-15(22(25,26)27)12-5-2-1-3-6-12;23-15-9-6-13(7-10-15)8-11-16-19(21(30)31)27(20(16)29)18(28)12-17(22(24,25)26)14-4-2-1-3-5-14;1-11(13-2-4-14(5-3-13)32-21(22,23)24)8-17(28)27-18(20(30)31)15(19(27)29)9-12-6-7-26-16(25)10-12;1-10(12-2-3-14-15(9-12)32-21(22,23)31-14)6-17(27)26-18(20(29)30)13(19(26)28)7-11-4-5-25-16(24)8-11;1-11(13-2-3-15-16(9-13)30-10-29-15)6-18(25)24-19(21(27)28)14(20(24)26)7-12-4-5-23-17(22)8-12;1-11(13-3-2-4-14(21)10-13)7-17(25)24-18(20(27)28)15(19(24)26)8-12-5-6-23-16(22)9-12;1-11(14-4-2-3-6-21-14)8-16(24)23-17(19(26)27)13(18(23)25)9-12-5-7-22-15(20)10-12/h6-7,10,13,16,18-19,21H,2-5,8-9,11-12,14H2,1H3;2-4,6,8,10-12,16,20H,5,7,9H2,1H3,(H,30,31);5-6,9,12,15,17-18,20H,2-4,7-8,10-11,13H2,1H3,(H,30,31);5-7,12,16-18,20H,2-4,8-11,13H2,1H3,(H,30,31);4,7-8,12,14-15,19H,1-3,5-6,9-11H2,(H,31,32);6-7,9-10,14,16-17,19H,1-5,8,11-12H2,(H,30,31);2-7,10-11,15,18H,8-9H2,1H3,(H2,25,26)(H,30,31);2-5,8-10,13,18H,6-7H2,1H3,(H2,24,25)(H,29,30);2-5,8-9,11,14,19H,6-7,10H2,1H3,(H2,22,23)(H,27,28);2-6,9-11,15,18H,7-8H2,1H3,(H2,22,23)(H,27,28);2-7,10-11,13,17H,8-9H2,1H3,(H2,20,22)(H,26,27)/t18-,19+,21+;12-,16+,20-;2*17-,18+,20+;14-,15+,19+;16-,17+,19+;11-,15+,18-;10-,13+,18-;11-,14+,19-;11-,15+,18-;11-,13+,17-/m10111100000/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 4864.53 g/mol, XLogP of 37.83, 75 rotatable bonds, 15 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 158347291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).