(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

C169H222Cl3F2N17O11S3 — CID 161178035

IUPAC(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
SMILESCCc1nc(CC2CCCCC2)sc1C1CCN(C[C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(C)c2)CC1.CCc1nc(Cc2cc(F)cc(F)c2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nc(Cc2ccccc2Cl)sc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(C)c2)CC1.COc1ccn2c(C3CCN(C[C@H]4CN([C@H](CC5CCC5)C(=O)O)C[C@@H]4c4cccc(C)c4)CC3)cnc2c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4c(Cl)cc(Cl)cn34)CC2)c1
InChIInChI=1S/C36H46ClN3O2S.C35H45F2N3O2S.C35H51N3O2S.C32H42N4O3.C31H38Cl2N4O2/c1-3-32-35(43-34(38-32)20-28-11-4-5-13-31(28)37)26-14-16-39(17-15-26)21-29-22-40(33(36(41)42)19-25-9-7-10-25)23-30(29)27-12-6-8-24(2)18-27;1-6-30-32(43-31(38-30)17-23-15-27(36)18-28(37)16-23)24-10-12-39(13-11-24)19-26-20-40(33(34(41)42)35(3,4)5)21-29(26)25-9-7-8-22(2)14-25;1-3-31-34(41-33(36-31)20-25-9-5-4-6-10-25)27-14-16-37(17-15-27)21-29-22-38(32(35(39)40)19-26-12-13-26)23-30(29)28-11-7-8-24(2)18-28;1-22-5-3-8-25(15-22)28-21-35(29(32(37)38)16-23-6-4-7-23)20-26(28)19-34-12-9-24(10-13-34)30-18-33-31-17-27(39-2)11-14-36(30)31;1-20-4-2-7-23(12-20)26-19-36(28(31(38)39)13-21-5-3-6-21)17-24(26)16-35-10-8-22(9-11-35)29-15-34-30-27(33)14-25(32)18-37(29)30/h4-6,8,11-13,18,25-26,29-30,33H,3,7,9-10,14-17,19-23H2,1-2H3,(H,41,42);7-9,14-16,18,24,26,29,33H,6,10-13,17,19-21H2,1-5H3,(H,41,42);7-8,11,18,25-27,29-30,32H,3-6,9-10,12-17,19-23H2,1-2H3,(H,39,40);3,5,8,11,14-15,17-18,23-24,26,28-29H,4,6-7,9-10,12-13,16,19-21H2,1-2H3,(H,37,38);2,4,7,12,14-15,18,21-22,24,26,28H,3,5-6,8-11,13,16-17,19H2,1H3,(H,38,39)/t29-,30+,33+;26-,29+,33-;29-,30+,32+;26-,28+,29+;24-,26+,28+/m00000/s1
InChIKeyUSBOJNGFCWZGIE-TVAXGHEKSA-N
MW2908.30 g/mol
LogP34.04
Rot. Bonds48

About (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

(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 (PubChem CID 161178035) has the molecular formula C169H222Cl3F2N17O11S3 and a molecular weight of 2908.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161178035
Molecular FormulaC169H222Cl3F2N17O11S3
Molecular Weight2908.30 g/mol
Exact Mass2904.55
IUPAC Name(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
SMILESCCc1nc(CC2CCCCC2)sc1C1CCN(C[C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(C)c2)CC1.CCc1nc(Cc2cc(F)cc(F)c2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nc(Cc2ccccc2Cl)sc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(C)c2)CC1.COc1ccn2c(C3CCN(C[C@H]4CN([C@H](CC5CCC5)C(=O)O)C[C@@H]4c4cccc(C)c4)CC3)cnc2c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4c(Cl)cc(Cl)cn34)CC2)c1
InChIInChI=1S/C36H46ClN3O2S.C35H45F2N3O2S.C35H51N3O2S.C32H42N4O3.C31H38Cl2N4O2/c1-3-32-35(43-34(38-32)20-28-11-4-5-13-31(28)37)26-14-16-39(17-15-26)21-29-22-40(33(36(41)42)19-25-9-7-10-25)23-30(29)27-12-6-8-24(2)18-27;1-6-30-32(43-31(38-30)17-23-15-27(36)18-28(37)16-23)24-10-12-39(13-11-24)19-26-20-40(33(34(41)42)35(3,4)5)21-29(26)25-9-7-8-22(2)14-25;1-3-31-34(41-33(36-31)20-25-9-5-4-6-10-25)27-14-16-37(17-15-27)21-29-22-38(32(35(39)40)19-26-12-13-26)23-30(29)28-11-7-8-24(2)18-28;1-22-5-3-8-25(15-22)28-21-35(29(32(37)38)16-23-6-4-7-23)20-26(28)19-34-12-9-24(10-13-34)30-18-33-31-17-27(39-2)11-14-36(30)31;1-20-4-2-7-23(12-20)26-19-36(28(31(38)39)13-21-5-3-6-21)17-24(26)16-35-10-8-22(9-11-35)29-15-34-30-27(33)14-25(32)18-37(29)30/h4-6,8,11-13,18,25-26,29-30,33H,3,7,9-10,14-17,19-23H2,1-2H3,(H,41,42);7-9,14-16,18,24,26,29,33H,6,10-13,17,19-21H2,1-5H3,(H,41,42);7-8,11,18,25-27,29-30,32H,3-6,9-10,12-17,19-23H2,1-2H3,(H,39,40);3,5,8,11,14-15,17-18,23-24,26,28-29H,4,6-7,9-10,12-13,16,19-21H2,1-2H3,(H,37,38);2,4,7,12,14-15,18,21-22,24,26,28H,3,5-6,8-11,13,16-17,19H2,1H3,(H,38,39)/t29-,30+,33+;26-,29+,33-;29-,30+,32+;26-,28+,29+;24-,26+,28+/m00000/s1
InChIKeyUSBOJNGFCWZGIE-TVAXGHEKSA-N
XLogP34.04
TPSA301.40 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds48
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002908.30
LogP ≤ 534.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze (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 with MolForge

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Related Compounds

(2S)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3,3-dimethyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid
CID 161053076
(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
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-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-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(5,7-dimethylimidazo[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-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;methane
CID 161034164

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1nc(CC2CCCCC2)sc1C1CCN(C[C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(C)c2)CC1.CCc1nc(Cc2cc(F)cc(F)c2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nc(Cc2ccccc2Cl)sc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(C)c2)CC1.COc1ccn2c(C3CCN(C[C@H]4CN([C@H](CC5CCC5)C(=O)O)C[C@@H]4c4cccc(C)c4)CC3)cnc2c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4c(Cl)cc(Cl)cn34)CC2)c1.
What is the InChIKey of (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?
The InChIKey is USBOJNGFCWZGIE-TVAXGHEKSA-N. The full InChI is InChI=1S/C36H46ClN3O2S.C35H45F2N3O2S.C35H51N3O2S.C32H42N4O3.C31H38Cl2N4O2/c1-3-32-35(43-34(38-32)20-28-11-4-5-13-31(28)37)26-14-16-39(17-15-26)21-29-22-40(33(36(41)42)19-25-9-7-10-25)23-30(29)27-12-6-8-24(2)18-27;1-6-30-32(43-31(38-30)17-23-15-27(36)18-28(37)16-23)24-10-12-39(13-11-24)19-26-20-40(33(34(41)42)35(3,4)5)21-29(26)25-9-7-8-22(2)14-25;1-3-31-34(41-33(36-31)20-25-9-5-4-6-10-25)27-14-16-37(17-15-27)21-29-22-38(32(35(39)40)19-26-12-13-26)23-30(29)28-11-7-8-24(2)18-28;1-22-5-3-8-25(15-22)28-21-35(29(32(37)38)16-23-6-4-7-23)20-26(28)19-34-12-9-24(10-13-34)30-18-33-31-17-27(39-2)11-14-36(30)31;1-20-4-2-7-23(12-20)26-19-36(28(31(38)39)13-21-5-3-6-21)17-24(26)16-35-10-8-22(9-11-35)29-15-34-30-27(33)14-25(32)18-37(29)30/h4-6,8,11-13,18,25-26,29-30,33H,3,7,9-10,14-17,19-23H2,1-2H3,(H,41,42);7-9,14-16,18,24,26,29,33H,6,10-13,17,19-21H2,1-5H3,(H,41,42);7-8,11,18,25-27,29-30,32H,3-6,9-10,12-17,19-23H2,1-2H3,(H,39,40);3,5,8,11,14-15,17-18,23-24,26,28-29H,4,6-7,9-10,12-13,16,19-21H2,1-2H3,(H,37,38);2,4,7,12,14-15,18,21-22,24,26,28H,3,5-6,8-11,13,16-17,19H2,1H3,(H,38,39)/t29-,30+,33+;26-,29+,33-;29-,30+,32+;26-,28+,29+;24-,26+,28+/m00000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2908.30 g/mol, XLogP of 34.04, 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-[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 is sourced from PubChem (CID 161178035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).