(2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

C186H254F3N19O13S — CID 161056703

IUPAC(2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCCOc1ccc(Cn2nc(C)c(C3CCN(C[C@H]4CN([C@H](CC5CCC5)C(=O)O)C[C@@H]4c4cccc(C)c4)CC3)c2C)cc1.CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OCC(F)(F)F)cc4)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.CCn1nc(Cc2ccc(C(C)(C)C)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(c3c(C)nn(Cc4ccccc4)c3C)CC2)c1
InChIInChI=1S/C39H56N4O2.C38H52N4O3.C37H49F3N4O3.C36H48N4O2.C36H49N3O3S/c1-9-43-35(23-33(40-43)22-28-13-15-32(16-14-28)38(3,4)5)29-17-19-41(20-18-29)24-31-25-42(36(37(44)45)39(6,7)8)26-34(31)30-12-10-11-27(2)21-30;1-5-45-34-14-12-30(13-15-34)22-42-28(4)37(27(3)39-42)31-16-18-40(19-17-31)23-33-24-41(36(38(43)44)21-29-9-7-10-29)25-35(33)32-11-6-8-26(2)20-32;1-5-26(4)35(36(45)46)43-22-30(33(23-43)29-9-7-8-25(3)18-29)21-42-16-14-28(15-17-42)34-20-31(41-44(34)6-2)19-27-10-12-32(13-11-27)47-24-37(38,39)40;1-25-9-7-14-31(19-25)33-24-39(34(36(41)42)20-28-12-8-13-28)23-32(33)22-38-17-15-30(16-18-38)35-26(2)37-40(27(35)3)21-29-10-5-4-6-11-29;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/h10-16,21,23,29,31,34,36H,9,17-20,22,24-26H2,1-8H3,(H,44,45);6,8,11-15,20,29,31,33,35-36H,5,7,9-10,16-19,21-25H2,1-4H3,(H,43,44);7-13,18,20,26,28,30,33,35H,5-6,14-17,19,21-24H2,1-4H3,(H,45,46);4-7,9-11,14,19,28,30,32-34H,8,12-13,15-18,20-24H2,1-3H3,(H,41,42);8-14,19,26,28,30,34H,7,15-18,20-23H2,1-6H3,(H,40,41)/t31-,34+,36-;33-,35+,36+;26-,30+,33-,35-;32-,33+,34+;28-,30+,34-/m00100/s1
InChIKeyUCVSRVVXSHWOPL-SPAFAONZSA-N
MW3053.26 g/mol
LogP34.83
Rot. Bonds54

About (2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

(2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 161056703) has the molecular formula C186H254F3N19O13S and a molecular weight of 3053.26 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID161056703
Molecular FormulaC186H254F3N19O13S
Molecular Weight3053.26 g/mol
Exact Mass3050.95
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCCOc1ccc(Cn2nc(C)c(C3CCN(C[C@H]4CN([C@H](CC5CCC5)C(=O)O)C[C@@H]4c4cccc(C)c4)CC3)c2C)cc1.CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OCC(F)(F)F)cc4)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.CCn1nc(Cc2ccc(C(C)(C)C)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(c3c(C)nn(Cc4ccccc4)c3C)CC2)c1
InChIInChI=1S/C39H56N4O2.C38H52N4O3.C37H49F3N4O3.C36H48N4O2.C36H49N3O3S/c1-9-43-35(23-33(40-43)22-28-13-15-32(16-14-28)38(3,4)5)29-17-19-41(20-18-29)24-31-25-42(36(37(44)45)39(6,7)8)26-34(31)30-12-10-11-27(2)21-30;1-5-45-34-14-12-30(13-15-34)22-42-28(4)37(27(3)39-42)31-16-18-40(19-17-31)23-33-24-41(36(38(43)44)21-29-9-7-10-29)25-35(33)32-11-6-8-26(2)20-32;1-5-26(4)35(36(45)46)43-22-30(33(23-43)29-9-7-8-25(3)18-29)21-42-16-14-28(15-17-42)34-20-31(41-44(34)6-2)19-27-10-12-32(13-11-27)47-24-37(38,39)40;1-25-9-7-14-31(19-25)33-24-39(34(36(41)42)20-28-12-8-13-28)23-32(33)22-38-17-15-30(16-18-38)35-26(2)37-40(27(35)3)21-29-10-5-4-6-11-29;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/h10-16,21,23,29,31,34,36H,9,17-20,22,24-26H2,1-8H3,(H,44,45);6,8,11-15,20,29,31,33,35-36H,5,7,9-10,16-19,21-25H2,1-4H3,(H,43,44);7-13,18,20,26,28,30,33,35H,5-6,14-17,19,21-24H2,1-4H3,(H,45,46);4-7,9-11,14,19,28,30,32-34H,8,12-13,15-18,20-24H2,1-3H3,(H,41,42);8-14,19,26,28,30,34H,7,15-18,20-23H2,1-6H3,(H,40,41)/t31-,34+,36-;33-,35+,36+;26-,30+,33-,35-;32-,33+,34+;28-,30+,34-/m00100/s1
InChIKeyUCVSRVVXSHWOPL-SPAFAONZSA-N
XLogP34.83
TPSA330.76 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds54
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003053.26
LogP ≤ 534.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Analyze (2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid with MolForge

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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)-2-[(3S,4S)-3-[[4-(1-benzyl-3-ethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R,3S)-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
CID 91376132
(2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-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,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 157753589
2-[(3S,4S)-3-[[4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid
CID 161685914
CID 160547512
CID 160547512

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 161056703) is (2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CCOc1ccc(Cn2nc(C)c(C3CCN(C[C@H]4CN([C@H](CC5CCC5)C(=O)O)C[C@@H]4c4cccc(C)c4)CC3)c2C)cc1.CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OCC(F)(F)F)cc4)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.CCn1nc(Cc2ccc(C(C)(C)C)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(c3c(C)nn(Cc4ccccc4)c3C)CC2)c1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is UCVSRVVXSHWOPL-SPAFAONZSA-N. The full InChI is InChI=1S/C39H56N4O2.C38H52N4O3.C37H49F3N4O3.C36H48N4O2.C36H49N3O3S/c1-9-43-35(23-33(40-43)22-28-13-15-32(16-14-28)38(3,4)5)29-17-19-41(20-18-29)24-31-25-42(36(37(44)45)39(6,7)8)26-34(31)30-12-10-11-27(2)21-30;1-5-45-34-14-12-30(13-15-34)22-42-28(4)37(27(3)39-42)31-16-18-40(19-17-31)23-33-24-41(36(38(43)44)21-29-9-7-10-29)25-35(33)32-11-6-8-26(2)20-32;1-5-26(4)35(36(45)46)43-22-30(33(23-43)29-9-7-8-25(3)18-29)21-42-16-14-28(15-17-42)34-20-31(41-44(34)6-2)19-27-10-12-32(13-11-27)47-24-37(38,39)40;1-25-9-7-14-31(19-25)33-24-39(34(36(41)42)20-28-12-8-13-28)23-32(33)22-38-17-15-30(16-18-38)35-26(2)37-40(27(35)3)21-29-10-5-4-6-11-29;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/h10-16,21,23,29,31,34,36H,9,17-20,22,24-26H2,1-8H3,(H,44,45);6,8,11-15,20,29,31,33,35-36H,5,7,9-10,16-19,21-25H2,1-4H3,(H,43,44);7-13,18,20,26,28,30,33,35H,5-6,14-17,19,21-24H2,1-4H3,(H,45,46);4-7,9-11,14,19,28,30,32-34H,8,12-13,15-18,20-24H2,1-3H3,(H,41,42);8-14,19,26,28,30,34H,7,15-18,20-23H2,1-6H3,(H,40,41)/t31-,34+,36-;33-,35+,36+;26-,30+,33-,35-;32-,33+,34+;28-,30+,34-/m00100/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 3053.26 g/mol, XLogP of 34.83, 54 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic 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;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 161056703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).