(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-[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-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

C107H142N12O8S — CID 90953899

IUPAC(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-[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-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(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.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(c3cncc(Cc4ccccc4)c3)CC2)c1
InChIInChI=1S/C36H47N5O2.C36H50N4O4S.C35H45N3O2/c1-6-41-33(20-31(38-41)19-26-10-12-27(21-37)13-11-26)28-14-16-39(17-15-28)22-30-23-40(34(35(42)43)36(3,4)5)24-32(30)29-9-7-8-25(2)18-29;1-7-40-33(21-30(37-40)20-26-11-13-31(14-12-26)45(6,43)44)27-15-17-38(18-16-27)22-29-23-39(34(35(41)42)36(3,4)5)24-32(29)28-10-8-9-25(2)19-28;1-25-9-8-12-29(17-25)32-24-38(33(34(39)40)35(2,3)4)23-31(32)22-37-15-13-28(14-16-37)30-19-27(20-36-21-30)18-26-10-6-5-7-11-26/h7-13,18,20,28,30,32,34H,6,14-17,19,22-24H2,1-5H3,(H,42,43);8-14,19,21,27,29,32,34H,7,15-18,20,22-24H2,1-6H3,(H,41,42);5-12,17,19-21,28,31-33H,13-16,18,22-24H2,1-4H3,(H,39,40)/t30-,32+,34-;29-,32+,34-;31-,32+,33-/m000/s1
InChIKeyMKWDWTGVZUXLEL-KCHWHDLQSA-N
MW1756.46 g/mol
LogP18.04
Rot. Bonds27

About (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-[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-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)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-[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-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 90953899) has the molecular formula C107H142N12O8S and a molecular weight of 1756.46 g/mol. Its IUPAC name is (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-[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-methylsulfonylphenyl)methyl]pyrazol-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-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic 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-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID90953899
Molecular FormulaC107H142N12O8S
Molecular Weight1756.46 g/mol
Exact Mass1755.08
IUPAC Name(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-[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-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(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.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(c3cncc(Cc4ccccc4)c3)CC2)c1
InChIInChI=1S/C36H47N5O2.C36H50N4O4S.C35H45N3O2/c1-6-41-33(20-31(38-41)19-26-10-12-27(21-37)13-11-26)28-14-16-39(17-15-28)22-30-23-40(34(35(42)43)36(3,4)5)24-32(30)29-9-7-8-25(2)18-29;1-7-40-33(21-30(37-40)20-26-11-13-31(14-12-26)45(6,43)44)27-15-17-38(18-16-27)22-29-23-39(34(35(41)42)36(3,4)5)24-32(29)28-10-8-9-25(2)19-28;1-25-9-8-12-29(17-25)32-24-38(33(34(39)40)35(2,3)4)23-31(32)22-37-15-13-28(14-16-37)30-19-27(20-36-21-30)18-26-10-6-5-7-11-26/h7-13,18,20,28,30,32,34H,6,14-17,19,22-24H2,1-5H3,(H,42,43);8-14,19,21,27,29,32,34H,7,15-18,20,22-24H2,1-6H3,(H,41,42);5-12,17,19-21,28,31-33H,13-16,18,22-24H2,1-4H3,(H,39,40)/t30-,32+,34-;29-,32+,34-;31-,32+,33-/m000/s1
InChIKeyMKWDWTGVZUXLEL-KCHWHDLQSA-N
XLogP18.04
TPSA237.80 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001756.46
LogP ≤ 518.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze (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-[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-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-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-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid
CID 90835229
(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 91438179
(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;methane
CID 161631710
CID 162104432
CID 162104432

Frequently Asked Questions

What is the IUPAC name of (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-[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-methylsulfonylphenyl)methyl]pyrazol-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-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic 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-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 90953899) is (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-[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-methylsulfonylphenyl)methyl]pyrazol-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-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic 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-methylsulfonylphenyl)methyl]pyrazol-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-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic 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-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(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.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(c3cncc(Cc4ccccc4)c3)CC2)c1.
What is the InChIKey of (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-[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-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is MKWDWTGVZUXLEL-KCHWHDLQSA-N. The full InChI is InChI=1S/C36H47N5O2.C36H50N4O4S.C35H45N3O2/c1-6-41-33(20-31(38-41)19-26-10-12-27(21-37)13-11-26)28-14-16-39(17-15-28)22-30-23-40(34(35(42)43)36(3,4)5)24-32(30)29-9-7-8-25(2)18-29;1-7-40-33(21-30(37-40)20-26-11-13-31(14-12-26)45(6,43)44)27-15-17-38(18-16-27)22-29-23-39(34(35(41)42)36(3,4)5)24-32(29)28-10-8-9-25(2)19-28;1-25-9-8-12-29(17-25)32-24-38(33(34(39)40)35(2,3)4)23-31(32)22-37-15-13-28(14-16-37)30-19-27(20-36-21-30)18-26-10-6-5-7-11-26/h7-13,18,20,28,30,32,34H,6,14-17,19,22-24H2,1-5H3,(H,42,43);8-14,19,21,27,29,32,34H,7,15-18,20,22-24H2,1-6H3,(H,41,42);5-12,17,19-21,28,31-33H,13-16,18,22-24H2,1-4H3,(H,39,40)/t30-,32+,34-;29-,32+,34-;31-,32+,33-/m000/s1.
What are the key properties of (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-[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-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)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-[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-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 1756.46 g/mol, XLogP of 18.04, 27 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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-[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-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 90953899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).