(2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid

C178H234ClFN18O12S — CID 160687770

IUPAC(2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)C1C[C@H](CN2CCC(c3cc(Cc4cccc5ccccc45)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.CCc1nc(Cc2ccc(OC)cc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nn(Cc2ccc(OC3CCC3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4cc(C)c(F)cn34)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4cc(Cl)ccn34)CC2)c1
InChIInChI=1S/C40H51N3O2.C39H54N4O3.C36H49N3O3S.C32H41FN4O2.C31H39ClN4O2/c1-5-28(4)39(40(44)45)33-22-34(37(24-33)31-14-9-11-27(3)21-31)26-42-19-17-30(18-20-42)38-25-35(41-43(38)6-2)23-32-15-10-13-29-12-7-8-16-36(29)32;1-6-36-35(26-43(40-36)22-28-13-15-33(16-14-28)46-32-11-8-12-32)29-17-19-41(20-18-29)23-31-24-42(37(38(44)45)39(3,4)5)25-34(31)30-10-7-9-27(2)21-30;1-7-31-33(43-32(37-31)20-25-11-13-29(42-6)14-12-25)26-15-17-38(18-16-26)21-28-22-39(34(35(40)41)36(3,4)5)23-30(28)27-10-8-9-24(2)19-27;1-21-5-3-8-25(13-21)27-19-36(29(32(38)39)15-23-6-4-7-23)18-26(27)17-35-11-9-24(10-12-35)30-16-34-31-14-22(2)28(33)20-37(30)31;1-21-4-2-7-24(14-21)27-20-35(28(31(37)38)15-22-5-3-6-22)19-25(27)18-34-11-8-23(9-12-34)29-17-33-30-16-26(32)10-13-36(29)30/h7-16,21,25,28,30,33-34,37,39H,5-6,17-20,22-24,26H2,1-4H3,(H,44,45);7,9-10,13-16,21,26,29,31-32,34,37H,6,8,11-12,17-20,22-25H2,1-5H3,(H,44,45);8-14,19,26,28,30,34H,7,15-18,20-23H2,1-6H3,(H,40,41);3,5,8,13-14,16,20,23-24,26-27,29H,4,6-7,9-12,15,17-19H2,1-2H3,(H,38,39);2,4,7,10,13-14,16-17,22-23,25,27-28H,3,5-6,8-9,11-12,15,18-20H2,1H3,(H,37,38)/t28-,33?,34+,37+,39-;31-,34+,37-;28-,30+,34-;26-,27+,29+;25-,27+,28+/m00000/s1
InChIKeyROZNHJKRGPTHOW-IJLDLHOGSA-N
MW2904.46 g/mol
LogP34.29
Rot. Bonds48

About (2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid

(2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid (PubChem CID 160687770) has the molecular formula C178H234ClFN18O12S and a molecular weight of 2904.46 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid
PubChem CID160687770
Molecular FormulaC178H234ClFN18O12S
Molecular Weight2904.46 g/mol
Exact Mass2901.76
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)C1C[C@H](CN2CCC(c3cc(Cc4cccc5ccccc45)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.CCc1nc(Cc2ccc(OC)cc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nn(Cc2ccc(OC3CCC3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4cc(C)c(F)cn34)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4cc(Cl)ccn34)CC2)c1
InChIInChI=1S/C40H51N3O2.C39H54N4O3.C36H49N3O3S.C32H41FN4O2.C31H39ClN4O2/c1-5-28(4)39(40(44)45)33-22-34(37(24-33)31-14-9-11-27(3)21-31)26-42-19-17-30(18-20-42)38-25-35(41-43(38)6-2)23-32-15-10-13-29-12-7-8-16-36(29)32;1-6-36-35(26-43(40-36)22-28-13-15-33(16-14-28)46-32-11-8-12-32)29-17-19-41(20-18-29)23-31-24-42(37(38(44)45)39(3,4)5)25-34(31)30-10-7-9-27(2)21-30;1-7-31-33(43-32(37-31)20-25-11-13-29(42-6)14-12-25)26-15-17-38(18-16-26)21-28-22-39(34(35(40)41)36(3,4)5)23-30(28)27-10-8-9-24(2)19-27;1-21-5-3-8-25(13-21)27-19-36(29(32(38)39)15-23-6-4-7-23)18-26(27)17-35-11-9-24(10-12-35)30-16-34-31-14-22(2)28(33)20-37(30)31;1-21-4-2-7-24(14-21)27-20-35(28(31(37)38)15-22-5-3-6-22)19-25(27)18-34-11-8-23(9-12-34)29-17-33-30-16-26(32)10-13-36(29)30/h7-16,21,25,28,30,33-34,37,39H,5-6,17-20,22-24,26H2,1-4H3,(H,44,45);7,9-10,13-16,21,26,29,31-32,34,37H,6,8,11-12,17-20,22-25H2,1-5H3,(H,44,45);8-14,19,26,28,30,34H,7,15-18,20-23H2,1-6H3,(H,40,41);3,5,8,13-14,16,20,23-24,26-27,29H,4,6-7,9-12,15,17-19H2,1-2H3,(H,38,39);2,4,7,10,13-14,16-17,22-23,25,27-28H,3,5-6,8-9,11-12,15,18-20H2,1H3,(H,37,38)/t28-,33?,34+,37+,39-;31-,34+,37-;28-,30+,34-;26-,27+,29+;25-,27+,28+/m00000/s1
InChIKeyROZNHJKRGPTHOW-IJLDLHOGSA-N
XLogP34.29
TPSA317.25 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds48
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002904.46
LogP ≤ 534.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze (2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid 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

(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[2,1-b][1,3]thiazol-5-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;methane
CID 160756602
CID 161955844
CID 161955844
(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 158721857
(2R)-2-[(3S,4S)-3-[[4-[2-[(2-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-(cyclohexylmethyl)-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 161178035
2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylbutanoic acid;(2R)-3,3-dimethyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-(7-propylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(1-ethylcyclobutyl)acetic acid;(2R)-2-[(3S,4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 162167214

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid (CID 160687770) is (2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid is CC[C@H](C)[C@H](C(=O)O)C1C[C@H](CN2CCC(c3cc(Cc4cccc5ccccc45)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.CCc1nc(Cc2ccc(OC)cc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nn(Cc2ccc(OC3CCC3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4cc(C)c(F)cn34)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4cc(Cl)ccn34)CC2)c1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid?
The InChIKey is ROZNHJKRGPTHOW-IJLDLHOGSA-N. The full InChI is InChI=1S/C40H51N3O2.C39H54N4O3.C36H49N3O3S.C32H41FN4O2.C31H39ClN4O2/c1-5-28(4)39(40(44)45)33-22-34(37(24-33)31-14-9-11-27(3)21-31)26-42-19-17-30(18-20-42)38-25-35(41-43(38)6-2)23-32-15-10-13-29-12-7-8-16-36(29)32;1-6-36-35(26-43(40-36)22-28-13-15-33(16-14-28)46-32-11-8-12-32)29-17-19-41(20-18-29)23-31-24-42(37(38(44)45)39(3,4)5)25-34(31)30-10-7-9-27(2)21-30;1-7-31-33(43-32(37-31)20-25-11-13-29(42-6)14-12-25)26-15-17-38(18-16-26)21-28-22-39(34(35(40)41)36(3,4)5)23-30(28)27-10-8-9-24(2)19-27;1-21-5-3-8-25(13-21)27-19-36(29(32(38)39)15-23-6-4-7-23)18-26(27)17-35-11-9-24(10-12-35)30-16-34-31-14-22(2)28(33)20-37(30)31;1-21-4-2-7-24(14-21)27-20-35(28(31(37)38)15-22-5-3-6-22)19-25(27)18-34-11-8-23(9-12-34)29-17-33-30-16-26(32)10-13-36(29)30/h7-16,21,25,28,30,33-34,37,39H,5-6,17-20,22-24,26H2,1-4H3,(H,44,45);7,9-10,13-16,21,26,29,31-32,34,37H,6,8,11-12,17-20,22-25H2,1-5H3,(H,44,45);8-14,19,26,28,30,34H,7,15-18,20-23H2,1-6H3,(H,40,41);3,5,8,13-14,16,20,23-24,26-27,29H,4,6-7,9-12,15,17-19H2,1-2H3,(H,38,39);2,4,7,10,13-14,16-17,22-23,25,27-28H,3,5-6,8-9,11-12,15,18-20H2,1H3,(H,37,38)/t28-,33?,34+,37+,39-;31-,34+,37-;28-,30+,34-;26-,27+,29+;25-,27+,28+/m00000/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid has a molecular weight of 2904.46 g/mol, XLogP of 34.29, 48 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-[(4-cyclobutyloxyphenyl)methyl]-3-ethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2S,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-1-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-3-methylpentanoic acid is sourced from PubChem (CID 160687770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).