(2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C110H148N12O6 — CID 159196361

IUPAC(2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCCc1cc(CCc2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n1.CCc1cc(CCc2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1
InChIInChI=1S/2C37H50N4O2.C36H48N4O2/c1-2-33-24-32(19-18-28-12-6-3-7-13-28)38-41(33)34-20-22-39(23-21-34)25-31-26-40(27-35(31)29-14-8-4-9-15-29)36(37(42)43)30-16-10-5-11-17-30;1-2-32-24-34(19-18-28-12-6-3-7-13-28)41(38-32)33-20-22-39(23-21-33)25-31-26-40(27-35(31)29-14-8-4-9-15-29)36(37(42)43)30-16-10-5-11-17-30;1-2-40-34(23-32(37-40)22-27-12-6-3-7-13-27)29-18-20-38(21-19-29)24-31-25-39(26-33(31)28-14-8-4-9-15-28)35(36(41)42)30-16-10-5-11-17-30/h3-4,6-9,12-15,24,30-31,34-36H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43);3-4,6-9,12-15,24,30-31,33,35-36H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43);3-4,6-9,12-15,23,29-31,33,35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42)/t2*31-,35?,36+;31-,33?,35+/m000/s1
InChIKeyKOSDQSNMJSUPNL-STFYTXAFSA-N
MW1734.47 g/mol
LogP19.66
Rot. Bonds32

About (2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

(2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 159196361) has the molecular formula C110H148N12O6 and a molecular weight of 1734.47 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID159196361
Molecular FormulaC110H148N12O6
Molecular Weight1734.47 g/mol
Exact Mass1733.16
IUPAC Name(2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCCc1cc(CCc2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n1.CCc1cc(CCc2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1
InChIInChI=1S/2C37H50N4O2.C36H48N4O2/c1-2-33-24-32(19-18-28-12-6-3-7-13-28)38-41(33)34-20-22-39(23-21-34)25-31-26-40(27-35(31)29-14-8-4-9-15-29)36(37(42)43)30-16-10-5-11-17-30;1-2-32-24-34(19-18-28-12-6-3-7-13-28)41(38-32)33-20-22-39(23-21-33)25-31-26-40(27-35(31)29-14-8-4-9-15-29)36(37(42)43)30-16-10-5-11-17-30;1-2-40-34(23-32(37-40)22-27-12-6-3-7-13-27)29-18-20-38(21-19-29)24-31-25-39(26-33(31)28-14-8-4-9-15-28)35(36(41)42)30-16-10-5-11-17-30/h3-4,6-9,12-15,24,30-31,34-36H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43);3-4,6-9,12-15,24,30-31,33,35-36H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43);3-4,6-9,12-15,23,29-31,33,35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42)/t2*31-,35?,36+;31-,33?,35+/m000/s1
InChIKeyKOSDQSNMJSUPNL-STFYTXAFSA-N
XLogP19.66
TPSA184.80 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001734.47
LogP ≤ 519.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze (2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid with MolForge

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Related Compounds

{3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 516172
[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-cyclohexyl-acetic acid
CID 516294
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516296
(2R)-Cyclohexyl[(3S,4S)-3-({4-[3-(3,5-difluorobenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516298
(2R)-Cyclohexyl[(3S,4S)-3-({4-[3-(2,4-difluorobenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516299
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenylphenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516314
{3-[4-(5-Benzyl-1-ethyl-1H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 516315
{3-[4-(5-Benzyl-2-propyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 516327
Cyclohexyl-{3-[4-(2-ethyl-5-phenyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid
CID 516344
(2R)-Cyclohexyl[(3S,4S)-3-({4-[1-ethyl-3-(1-methyl-1-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-phenylpyrrolidin-1-yl]acetic acid
CID 516358
2-{3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-4-methyl-pentanoic acid
CID 516363
{3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclobutyl-acetic acid
CID 516365

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 159196361) is (2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is CCc1cc(CCc2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n1.CCc1cc(CCc2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is KOSDQSNMJSUPNL-STFYTXAFSA-N. The full InChI is InChI=1S/2C37H50N4O2.C36H48N4O2/c1-2-33-24-32(19-18-28-12-6-3-7-13-28)38-41(33)34-20-22-39(23-21-34)25-31-26-40(27-35(31)29-14-8-4-9-15-29)36(37(42)43)30-16-10-5-11-17-30;1-2-32-24-34(19-18-28-12-6-3-7-13-28)41(38-32)33-20-22-39(23-21-33)25-31-26-40(27-35(31)29-14-8-4-9-15-29)36(37(42)43)30-16-10-5-11-17-30;1-2-40-34(23-32(37-40)22-27-12-6-3-7-13-27)29-18-20-38(21-19-29)24-31-25-39(26-33(31)28-14-8-4-9-15-28)35(36(41)42)30-16-10-5-11-17-30/h3-4,6-9,12-15,24,30-31,34-36H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43);3-4,6-9,12-15,24,30-31,33,35-36H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43);3-4,6-9,12-15,23,29-31,33,35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42)/t2*31-,35?,36+;31-,33?,35+/m000/s1.
What are the key properties of (2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 1734.47 g/mol, XLogP of 19.66, 32 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[3-ethyl-5-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[5-ethyl-3-(2-phenylethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 159196361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).