(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide

C161H184F3N19O29 — CID 161488740

IUPAC(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide
SMILESCOc1cccc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3cccnc3C2)c1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cccnc2C1)c1ccc(-c2cccc(OCCC3CCCCC3)c2)cc1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cccnc2C1)c1cccc(O)c1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cccnc2C1)c1cccc(OCc2ccccc2)c1.C[C@@H](NC(=O)[C@](C)(O)[C@@H](O)C(=O)N1Cc2cccnc2C1)c1ccc(-c2cccc(OCCC3CCCCC3)c2)cc1.O=C(NCC1CCC(n2c(C(F)(F)F)nc3ccccc32)CC1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIInChI=1S/C34H41N3O5.C33H39N3O5.C29H33F3N4O4.C26H27N3O5.C20H23N3O5.C19H21N3O5/c1-23(36-33(40)34(2,41)31(38)32(39)37-21-28-11-7-18-35-30(28)22-37)25-13-15-26(16-14-25)27-10-6-12-29(20-27)42-19-17-24-8-4-3-5-9-24;1-22(35-32(39)30(37)31(38)33(40)36-20-27-10-6-17-34-29(27)21-36)24-12-14-25(15-13-24)26-9-5-11-28(19-26)41-18-16-23-7-3-2-4-8-23;30-29(31,32)28-34-21-9-4-5-10-23(21)36(28)20-14-12-18(13-15-20)17-33-26(39)24(37)25(38)27(40)35-16-6-11-22(35)19-7-2-1-3-8-19;1-17(19-9-5-11-21(13-19)34-16-18-7-3-2-4-8-18)28-25(32)23(30)24(31)26(33)29-14-20-10-6-12-27-22(20)15-29;1-12(13-5-3-7-15(9-13)28-2)22-19(26)17(24)18(25)20(27)23-10-14-6-4-8-21-16(14)11-23;1-11(12-4-2-6-14(23)8-12)21-18(26)16(24)17(25)19(27)22-9-13-5-3-7-20-15(13)10-22/h6-7,10-16,18,20,23-24,31,38,41H,3-5,8-9,17,19,21-22H2,1-2H3,(H,36,40);5-6,9-15,17,19,22-23,30-31,37-38H,2-4,7-8,16,18,20-21H2,1H3,(H,35,39);1-5,7-10,18,20,22,24-25,37-38H,6,11-17H2,(H,33,39);2-13,17,23-24,30-31H,14-16H2,1H3,(H,28,32);3-9,12,17-18,24-25H,10-11H2,1-2H3,(H,22,26);2-8,11,16-17,23-25H,9-10H2,1H3,(H,21,26)/t23-,31+,34-;22-,30-,31-;18?,20?,22-,24-,25-;17-,23-,24-;12-,17-,18-;11-,16-,17-/m111111/s1
InChIKeyWFIAUXCPJGLJCE-OFYAVEHQSA-N
MW2906.34 g/mol
LogP16.32
Rot. Bonds46

About (2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide

(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide (PubChem CID 161488740) has the molecular formula C161H184F3N19O29 and a molecular weight of 2906.34 g/mol. Its IUPAC name is (2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide
PubChem CID161488740
Molecular FormulaC161H184F3N19O29
Molecular Weight2906.34 g/mol
Exact Mass2904.35
IUPAC Name(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide
SMILESCOc1cccc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3cccnc3C2)c1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cccnc2C1)c1ccc(-c2cccc(OCCC3CCCCC3)c2)cc1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cccnc2C1)c1cccc(O)c1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cccnc2C1)c1cccc(OCc2ccccc2)c1.C[C@@H](NC(=O)[C@](C)(O)[C@@H](O)C(=O)N1Cc2cccnc2C1)c1ccc(-c2cccc(OCCC3CCCCC3)c2)cc1.O=C(NCC1CCC(n2c(C(F)(F)F)nc3ccccc32)CC1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIInChI=1S/C34H41N3O5.C33H39N3O5.C29H33F3N4O4.C26H27N3O5.C20H23N3O5.C19H21N3O5/c1-23(36-33(40)34(2,41)31(38)32(39)37-21-28-11-7-18-35-30(28)22-37)25-13-15-26(16-14-25)27-10-6-12-29(20-27)42-19-17-24-8-4-3-5-9-24;1-22(35-32(39)30(37)31(38)33(40)36-20-27-10-6-17-34-29(27)21-36)24-12-14-25(15-13-24)26-9-5-11-28(19-26)41-18-16-23-7-3-2-4-8-23;30-29(31,32)28-34-21-9-4-5-10-23(21)36(28)20-14-12-18(13-15-20)17-33-26(39)24(37)25(38)27(40)35-16-6-11-22(35)19-7-2-1-3-8-19;1-17(19-9-5-11-21(13-19)34-16-18-7-3-2-4-8-18)28-25(32)23(30)24(31)26(33)29-14-20-10-6-12-27-22(20)15-29;1-12(13-5-3-7-15(9-13)28-2)22-19(26)17(24)18(25)20(27)23-10-14-6-4-8-21-16(14)11-23;1-11(12-4-2-6-14(23)8-12)21-18(26)16(24)17(25)19(27)22-9-13-5-3-7-20-15(13)10-22/h6-7,10-16,18,20,23-24,31,38,41H,3-5,8-9,17,19,21-22H2,1-2H3,(H,36,40);5-6,9-15,17,19,22-23,30-31,37-38H,2-4,7-8,16,18,20-21H2,1H3,(H,35,39);1-5,7-10,18,20,22,24-25,37-38H,6,11-17H2,(H,33,39);2-13,17,23-24,30-31H,14-16H2,1H3,(H,28,32);3-9,12,17-18,24-25H,10-11H2,1-2H3,(H,22,26);2-8,11,16-17,23-25H,9-10H2,1H3,(H,21,26)/t23-,31+,34-;22-,30-,31-;18?,20?,22-,24-,25-;17-,23-,24-;12-,17-,18-;11-,16-,17-/m111111/s1
InChIKeyWFIAUXCPJGLJCE-OFYAVEHQSA-N
XLogP16.32
TPSA678.64 Ų
H-Bond Donors19
H-Bond Acceptors36
Rotatable Bonds46
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002906.34
LogP ≤ 516.32
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1036

Analyze (2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide with MolForge

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Related Compounds

(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-3-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[4-[2-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;bis((2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide);(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 157199458
CID 157217428
CID 157217428
1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
CID 158454021
CID 158929776
CID 158929776
1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
CID 158977421
(2R,3R)-4-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 159275224
CID 159318726
CID 159318726
(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxy-4-pyrazol-1-ylphenyl)ethyl]-2-methyl-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(3-phenylmethoxy-4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxy-4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide
CID 159541167
1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
CID 159793119
CID 160077718
CID 160077718
(1S,5R)-N-[[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]methyl]-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;[3-[4-(1,1-difluoroethyl)phenoxy]pyrrolidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone;[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone;[3-[3-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone;[4-[3-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone;[(3S)-3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone
CID 160124193
1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
CID 160189096

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide?
The IUPAC name of (2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide (CID 161488740) is (2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide.
What is the SMILES notation for (2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide?
The canonical SMILES for (2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide is COc1cccc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3cccnc3C2)c1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cccnc2C1)c1ccc(-c2cccc(OCCC3CCCCC3)c2)cc1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cccnc2C1)c1cccc(O)c1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2cccnc2C1)c1cccc(OCc2ccccc2)c1.C[C@@H](NC(=O)[C@](C)(O)[C@@H](O)C(=O)N1Cc2cccnc2C1)c1ccc(-c2cccc(OCCC3CCCCC3)c2)cc1.O=C(NCC1CCC(n2c(C(F)(F)F)nc3ccccc32)CC1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide?
The InChIKey is WFIAUXCPJGLJCE-OFYAVEHQSA-N. The full InChI is InChI=1S/C34H41N3O5.C33H39N3O5.C29H33F3N4O4.C26H27N3O5.C20H23N3O5.C19H21N3O5/c1-23(36-33(40)34(2,41)31(38)32(39)37-21-28-11-7-18-35-30(28)22-37)25-13-15-26(16-14-25)27-10-6-12-29(20-27)42-19-17-24-8-4-3-5-9-24;1-22(35-32(39)30(37)31(38)33(40)36-20-27-10-6-17-34-29(27)21-36)24-12-14-25(15-13-24)26-9-5-11-28(19-26)41-18-16-23-7-3-2-4-8-23;30-29(31,32)28-34-21-9-4-5-10-23(21)36(28)20-14-12-18(13-15-20)17-33-26(39)24(37)25(38)27(40)35-16-6-11-22(35)19-7-2-1-3-8-19;1-17(19-9-5-11-21(13-19)34-16-18-7-3-2-4-8-18)28-25(32)23(30)24(31)26(33)29-14-20-10-6-12-27-22(20)15-29;1-12(13-5-3-7-15(9-13)28-2)22-19(26)17(24)18(25)20(27)23-10-14-6-4-8-21-16(14)11-23;1-11(12-4-2-6-14(23)8-12)21-18(26)16(24)17(25)19(27)22-9-13-5-3-7-20-15(13)10-22/h6-7,10-16,18,20,23-24,31,38,41H,3-5,8-9,17,19,21-22H2,1-2H3,(H,36,40);5-6,9-15,17,19,22-23,30-31,37-38H,2-4,7-8,16,18,20-21H2,1H3,(H,35,39);1-5,7-10,18,20,22,24-25,37-38H,6,11-17H2,(H,33,39);2-13,17,23-24,30-31H,14-16H2,1H3,(H,28,32);3-9,12,17-18,24-25H,10-11H2,1-2H3,(H,22,26);2-8,11,16-17,23-25H,9-10H2,1H3,(H,21,26)/t23-,31+,34-;22-,30-,31-;18?,20?,22-,24-,25-;17-,23-,24-;12-,17-,18-;11-,16-,17-/m111111/s1.
What are the key properties of (2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide?
(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide has a molecular weight of 2906.34 g/mol, XLogP of 16.32, 46 rotatable bonds, 19 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide is sourced from PubChem (CID 161488740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).