About (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
(2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 158564148) has the molecular formula C177H252N20O14S
and a molecular weight of 2916.16 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.
Frequently Asked Questions
What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-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-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 158564148) is (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-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-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-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-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is CCCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C5CCCCC5)C[C@@H]4c4cccc(C)c4)CC3)n(CC)n2)cc1.CCc1nn(Cc2ccc(S(C)(=O)=O)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccc(O)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc2c(c1C1CCN(C[C@H]3CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]3c3cccc(C)c3)CC1)CCCC2.CCn1nc2c(c1C1CCN(C[C@H]3CN([C@@H](C(=O)O)C(C)C)C[C@@H]3c3cccc(C)c3)CC1)CCCC2.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is HRGLIXVFQVXYKY-UYAIOIQPSA-N. The full InChI is InChI=1S/C41H58N4O3.C37H50N4O3.C36H50N4O4S.C32H48N4O2.C31H46N4O2/c1-4-6-23-48-37-17-15-31(16-18-37)25-36-26-39(45(5-2)42-36)32-19-21-43(22-20-32)27-35-28-44(29-38(35)34-14-10-11-30(3)24-34)40(41(46)47)33-12-8-7-9-13-33;1-3-41-35(22-32(38-41)21-27-12-14-33(42)15-13-27)28-16-18-39(19-17-28)23-31-24-40(25-34(31)30-11-7-8-26(2)20-30)36(37(43)44)29-9-5-4-6-10-29;1-7-33-32(24-40(37-33)20-26-11-13-30(14-12-26)45(6,43)44)27-15-17-38(18-16-27)21-29-22-39(34(35(41)42)36(3,4)5)23-31(29)28-10-8-9-25(2)19-28;1-6-36-29(26-12-7-8-13-28(26)33-36)23-14-16-34(17-15-23)19-25-20-35(30(31(37)38)32(3,4)5)21-27(25)24-11-9-10-22(2)18-24;1-5-35-30(26-11-6-7-12-28(26)32-35)23-13-15-33(16-14-23)18-25-19-34(29(21(2)3)31(36)37)20-27(25)24-10-8-9-22(4)17-24/h10-11,14-18,24,26,32-33,35,38,40H,4-9,12-13,19-23,25,27-29H2,1-3H3,(H,46,47);7-8,11-15,20,22,28-29,31,34,36,42H,3-6,9-10,16-19,21,23-25H2,1-2H3,(H,43,44);8-14,19,24,27,29,31,34H,7,15-18,20-23H2,1-6H3,(H,41,42);9-11,18,23,25,27,30H,6-8,12-17,19-21H2,1-5H3,(H,37,38);8-10,17,21,23,25,27,29H,5-7,11-16,18-20H2,1-4H3,(H,36,37)/t35-,38+,40+;31-,34+,36+;29-,31+,34-;25-,27+,30-;25-,27+,29+/m00000/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 2916.16 g/mol, XLogP of 30.52, 49 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 158564148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).