(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

C72H96N8O4 — CID 516318

IUPAC(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCCc1cc(Cc2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1.CCc1cc(Cc2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/2C36H48N4O2/c1-2-32-23-31(22-27-12-6-3-7-13-27)37-40(32)33-18-20-38(21-19-33)24-30-25-39(26-34(30)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29;1-2-31-23-33(22-27-12-6-3-7-13-27)40(37-31)32-18-20-38(21-19-32)24-30-25-39(26-34(30)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29/h3-4,6-9,12-15,23,29-30,33-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42);3-4,6-9,12-15,23,29-30,32,34-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42)/t2*30-,34+,35+/m00/s1
InChIKeyASCAXQDAFITXCR-XCRYWZOUSA-N
MW1137.61 g/mol
LogP12.84
Rot. Bonds20

About (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 516318) has the molecular formula C72H96N8O4 and a molecular weight of 1137.61 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID516318
Molecular FormulaC72H96N8O4
Molecular Weight1137.61 g/mol
Exact Mass1136.76
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCCc1cc(Cc2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1.CCc1cc(Cc2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/2C36H48N4O2/c1-2-32-23-31(22-27-12-6-3-7-13-27)37-40(32)33-18-20-38(21-19-33)24-30-25-39(26-34(30)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29;1-2-31-23-33(22-27-12-6-3-7-13-27)40(37-31)32-18-20-38(21-19-32)24-30-25-39(26-34(30)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29/h3-4,6-9,12-15,23,29-30,33-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42);3-4,6-9,12-15,23,29-30,32,34-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42)/t2*30-,34+,35+/m00/s1
InChIKeyASCAXQDAFITXCR-XCRYWZOUSA-N
XLogP12.84
TPSA123.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.61
LogP ≤ 512.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

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
2-[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516203
(2R,3R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516236
[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-[1-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516305
Cyclohexyl-{3-[4-(2-ethyl-4-phenethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid
CID 516333
(2R)-2-[(3S,4S)-3-{[4-(3-Benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 516361
(2R)-2-[(3S,4S)-3-({4-[3-(Biphenyl-4-ylmethyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 516202
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-(p-tolylmethyl)pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516232
(2R,3S)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(4-isopropylbenzyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516233

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 516318) is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is CCc1cc(Cc2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1.CCc1cc(Cc2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is ASCAXQDAFITXCR-XCRYWZOUSA-N. The full InChI is InChI=1S/2C36H48N4O2/c1-2-32-23-31(22-27-12-6-3-7-13-27)37-40(32)33-18-20-38(21-19-33)24-30-25-39(26-34(30)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29;1-2-31-23-33(22-27-12-6-3-7-13-27)40(37-31)32-18-20-38(21-19-32)24-30-25-39(26-34(30)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29/h3-4,6-9,12-15,23,29-30,33-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42);3-4,6-9,12-15,23,29-30,32,34-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42)/t2*30-,34+,35+/m00/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 1137.61 g/mol, XLogP of 12.84, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 516318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).