(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

C203H271F2N23O13S4 — CID 158350024

IUPAC(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCC(C)(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cncc(Cc4ccccc4)c3)CC2)[C@@H](c2cccc(C)c2)C1.CCc1nc(Cc2ccncc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nc(Cc2ccsc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nn2c(C3CCN(C[C@H]4CN(C(CC5CCC5)C(=O)O)C[C@@H]4c4cccc(C)c4)CC3)cnc2s1.CCn1nc(Cc2ccc(OC(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C(C)N([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(C)c2)CC1
InChIInChI=1S/C36H48N4O2.C36H47N3O2.C35H46F2N4O3.C34H46N4O2S.C32H43N3O2S2.C30H41N5O2S/c1-4-40-34(22-31(37-40)20-27-10-6-5-7-11-27)29-15-17-38(18-16-29)23-32-26(3)39(35(36(41)42)21-28-13-14-28)24-33(32)30-12-8-9-25(2)19-30;1-5-36(3,4)34(35(40)41)39-24-32(33(25-39)30-13-9-10-26(2)18-30)23-38-16-14-29(15-17-38)31-20-28(21-37-22-31)19-27-11-7-6-8-12-27;1-5-41-32(19-29(38-41)18-25-9-11-30(12-10-25)44-35(36)37)26-13-15-39(16-14-26)20-28-21-40(33(23(2)3)34(42)43)22-31(28)27-8-6-7-24(4)17-27;1-6-29-31(41-30(36-29)19-24-10-14-35-15-11-24)25-12-16-37(17-13-25)20-27-21-38(32(33(39)40)34(3,4)5)22-28(27)26-9-7-8-23(2)18-26;1-5-28-31(39-29(33-28)16-23-11-14-38-20-23)24-9-12-34(13-10-24)17-26-18-35(30(21(2)3)32(36)37)19-27(26)25-8-6-7-22(4)15-25;1-3-28-32-35-27(16-31-30(35)38-28)22-10-12-33(13-11-22)17-24-18-34(26(29(36)37)15-21-7-5-8-21)19-25(24)23-9-4-6-20(2)14-23/h5-12,19,22,26,28-29,32-33,35H,4,13-18,20-21,23-24H2,1-3H3,(H,41,42);6-13,18,20-22,29,32-34H,5,14-17,19,23-25H2,1-4H3,(H,40,41);6-12,17,19,23,26,28,31,33,35H,5,13-16,18,20-22H2,1-4H3,(H,42,43);7-11,14-15,18,25,27-28,32H,6,12-13,16-17,19-22H2,1-5H3,(H,39,40);6-8,11,14-15,20-21,24,26-27,30H,5,9-10,12-13,16-19H2,1-4H3,(H,36,37);4,6,9,14,16,21-22,24-26H,3,5,7-8,10-13,15,17-19H2,1-2H3,(H,36,37)/t26?,32-,33+,35+;32-,33+,34-;28-,31+,33+;27-,28+,32-;26-,27+,30+;24-,25+,26?/m000000/s1
InChIKeyGSETWHHPIABOEY-KVNORVARSA-N
MW3407.81 g/mol
LogP37.78
Rot. Bonds61

About (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 158350024) has the molecular formula C203H271F2N23O13S4 and a molecular weight of 3407.81 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID158350024
Molecular FormulaC203H271F2N23O13S4
Molecular Weight3407.81 g/mol
Exact Mass3405.01
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCC(C)(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cncc(Cc4ccccc4)c3)CC2)[C@@H](c2cccc(C)c2)C1.CCc1nc(Cc2ccncc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nc(Cc2ccsc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nn2c(C3CCN(C[C@H]4CN(C(CC5CCC5)C(=O)O)C[C@@H]4c4cccc(C)c4)CC3)cnc2s1.CCn1nc(Cc2ccc(OC(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C(C)N([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(C)c2)CC1
InChIInChI=1S/C36H48N4O2.C36H47N3O2.C35H46F2N4O3.C34H46N4O2S.C32H43N3O2S2.C30H41N5O2S/c1-4-40-34(22-31(37-40)20-27-10-6-5-7-11-27)29-15-17-38(18-16-29)23-32-26(3)39(35(36(41)42)21-28-13-14-28)24-33(32)30-12-8-9-25(2)19-30;1-5-36(3,4)34(35(40)41)39-24-32(33(25-39)30-13-9-10-26(2)18-30)23-38-16-14-29(15-17-38)31-20-28(21-37-22-31)19-27-11-7-6-8-12-27;1-5-41-32(19-29(38-41)18-25-9-11-30(12-10-25)44-35(36)37)26-13-15-39(16-14-26)20-28-21-40(33(23(2)3)34(42)43)22-31(28)27-8-6-7-24(4)17-27;1-6-29-31(41-30(36-29)19-24-10-14-35-15-11-24)25-12-16-37(17-13-25)20-27-21-38(32(33(39)40)34(3,4)5)22-28(27)26-9-7-8-23(2)18-26;1-5-28-31(39-29(33-28)16-23-11-14-38-20-23)24-9-12-34(13-10-24)17-26-18-35(30(21(2)3)32(36)37)19-27(26)25-8-6-7-22(4)15-25;1-3-28-32-35-27(16-31-30(35)38-28)22-10-12-33(13-11-22)17-24-18-34(26(29(36)37)15-21-7-5-8-21)19-25(24)23-9-4-6-20(2)14-23/h5-12,19,22,26,28-29,32-33,35H,4,13-18,20-21,23-24H2,1-3H3,(H,41,42);6-13,18,20-22,29,32-34H,5,14-17,19,23-25H2,1-4H3,(H,40,41);6-12,17,19,23,26,28,31,33,35H,5,13-16,18,20-22H2,1-4H3,(H,42,43);7-11,14-15,18,25,27-28,32H,6,12-13,16-17,19-22H2,1-5H3,(H,39,40);6-8,11,14-15,20-21,24,26-27,30H,5,9-10,12-13,16-19H2,1-4H3,(H,36,37);4,6,9,14,16,21-22,24-26H,3,5,7-8,10-13,15,17-19H2,1-2H3,(H,36,37)/t26?,32-,33+,35+;32-,33+,34-;28-,31+,33+;27-,28+,32-;26-,27+,30+;24-,25+,26?/m000000/s1
InChIKeyGSETWHHPIABOEY-KVNORVARSA-N
XLogP37.78
TPSA389.30 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds61
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003407.81
LogP ≤ 537.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Analyze (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 90864680
(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
(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
CID 161582296
CID 161582296

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 158350024) is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is CCC(C)(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cncc(Cc4ccccc4)c3)CC2)[C@@H](c2cccc(C)c2)C1.CCc1nc(Cc2ccncc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nc(Cc2ccsc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nn2c(C3CCN(C[C@H]4CN(C(CC5CCC5)C(=O)O)C[C@@H]4c4cccc(C)c4)CC3)cnc2s1.CCn1nc(Cc2ccc(OC(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C(C)N([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(C)c2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is GSETWHHPIABOEY-KVNORVARSA-N. The full InChI is InChI=1S/C36H48N4O2.C36H47N3O2.C35H46F2N4O3.C34H46N4O2S.C32H43N3O2S2.C30H41N5O2S/c1-4-40-34(22-31(37-40)20-27-10-6-5-7-11-27)29-15-17-38(18-16-29)23-32-26(3)39(35(36(41)42)21-28-13-14-28)24-33(32)30-12-8-9-25(2)19-30;1-5-36(3,4)34(35(40)41)39-24-32(33(25-39)30-13-9-10-26(2)18-30)23-38-16-14-29(15-17-38)31-20-28(21-37-22-31)19-27-11-7-6-8-12-27;1-5-41-32(19-29(38-41)18-25-9-11-30(12-10-25)44-35(36)37)26-13-15-39(16-14-26)20-28-21-40(33(23(2)3)34(42)43)22-31(28)27-8-6-7-24(4)17-27;1-6-29-31(41-30(36-29)19-24-10-14-35-15-11-24)25-12-16-37(17-13-25)20-27-21-38(32(33(39)40)34(3,4)5)22-28(27)26-9-7-8-23(2)18-26;1-5-28-31(39-29(33-28)16-23-11-14-38-20-23)24-9-12-34(13-10-24)17-26-18-35(30(21(2)3)32(36)37)19-27(26)25-8-6-7-22(4)15-25;1-3-28-32-35-27(16-31-30(35)38-28)22-10-12-33(13-11-22)17-24-18-34(26(29(36)37)15-21-7-5-8-21)19-25(24)23-9-4-6-20(2)14-23/h5-12,19,22,26,28-29,32-33,35H,4,13-18,20-21,23-24H2,1-3H3,(H,41,42);6-13,18,20-22,29,32-34H,5,14-17,19,23-25H2,1-4H3,(H,40,41);6-12,17,19,23,26,28,31,33,35H,5,13-16,18,20-22H2,1-4H3,(H,42,43);7-11,14-15,18,25,27-28,32H,6,12-13,16-17,19-22H2,1-5H3,(H,39,40);6-8,11,14-15,20-21,24,26-27,30H,5,9-10,12-13,16-19H2,1-4H3,(H,36,37);4,6,9,14,16,21-22,24-26H,3,5,7-8,10-13,15,17-19H2,1-2H3,(H,36,37)/t26?,32-,33+,35+;32-,33+,34-;28-,31+,33+;27-,28+,32-;26-,27+,30+;24-,25+,26?/m000000/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 3407.81 g/mol, XLogP of 37.78, 61 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 158350024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).