(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C38H52N4O2 — CID 516358

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCCn1nc(C(C)(C)c2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C38H52N4O2/c1-4-42-34(24-35(39-42)38(2,3)32-18-12-7-13-19-32)29-20-22-40(23-21-29)25-31-26-41(27-33(31)28-14-8-5-9-15-28)36(37(43)44)30-16-10-6-11-17-30/h5,7-9,12-15,18-19,24,29-31,33,36H,4,6,10-11,16-17,20-23,25-27H2,1-3H3,(H,43,44)/t31-,33+,36+/m0/s1
InChIKeyCLJHZAHZVGMFKS-JNYUFQCESA-N
MW596.86 g/mol
LogP7.16
Rot. Bonds10

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 516358) has the molecular formula C38H52N4O2 and a molecular weight of 596.86 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID516358
Molecular FormulaC38H52N4O2
Molecular Weight596.86 g/mol
Exact Mass596.41
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCCn1nc(C(C)(C)c2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C38H52N4O2/c1-4-42-34(24-35(39-42)38(2,3)32-18-12-7-13-19-32)29-20-22-40(23-21-29)25-31-26-41(27-33(31)28-14-8-5-9-15-28)36(37(43)44)30-16-10-6-11-17-30/h5,7-9,12-15,18-19,24,29-31,33,36H,4,6,10-11,16-17,20-23,25-27H2,1-3H3,(H,43,44)/t31-,33+,36+/m0/s1
InChIKeyCLJHZAHZVGMFKS-JNYUFQCESA-N
XLogP7.16
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.86
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 516358) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is CCn1nc(C(C)(C)c2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is CLJHZAHZVGMFKS-JNYUFQCESA-N. The full InChI is InChI=1S/C38H52N4O2/c1-4-42-34(24-35(39-42)38(2,3)32-18-12-7-13-19-32)29-20-22-40(23-21-29)25-31-26-41(27-33(31)28-14-8-5-9-15-28)36(37(43)44)30-16-10-6-11-17-30/h5,7-9,12-15,18-19,24,29-31,33,36H,4,6,10-11,16-17,20-23,25-27H2,1-3H3,(H,43,44)/t31-,33+,36+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 596.86 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylpropan-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 516358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).