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

C37H50N4O2 — CID 516339

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCCn1cc(CCc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIInChI=1S/C37H50N4O2/c1-2-41-26-32(19-18-28-12-6-3-7-13-28)35(38-41)30-20-22-39(23-21-30)24-33-25-40(27-34(33)29-14-8-4-9-15-29)36(37(42)43)31-16-10-5-11-17-31/h3-4,6-9,12-15,26,30-31,33-34,36H,2,5,10-11,16-25,27H2,1H3,(H,42,43)/t33-,34+,36+/m0/s1
InChIKeyCAJQJFGPPJJDPS-GABYNLOESA-N
MW582.83 g/mol
LogP6.62
Rot. Bonds11

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 516339) has the molecular formula C37H50N4O2 and a molecular weight of 582.83 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-3-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-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID516339
Molecular FormulaC37H50N4O2
Molecular Weight582.83 g/mol
Exact Mass582.39
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCCn1cc(CCc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIInChI=1S/C37H50N4O2/c1-2-41-26-32(19-18-28-12-6-3-7-13-28)35(38-41)30-20-22-39(23-21-30)24-33-25-40(27-34(33)29-14-8-4-9-15-29)36(37(42)43)31-16-10-5-11-17-31/h3-4,6-9,12-15,26,30-31,33-34,36H,2,5,10-11,16-25,27H2,1H3,(H,42,43)/t33-,34+,36+/m0/s1
InChIKeyCAJQJFGPPJJDPS-GABYNLOESA-N
XLogP6.62
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-3-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-4-(2-phenylethyl)pyrazol-3-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-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 516339) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-3-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-4-(2-phenylethyl)pyrazol-3-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-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is CCn1cc(CCc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is CAJQJFGPPJJDPS-GABYNLOESA-N. The full InChI is InChI=1S/C37H50N4O2/c1-2-41-26-32(19-18-28-12-6-3-7-13-28)35(38-41)30-20-22-39(23-21-30)24-33-25-40(27-34(33)29-14-8-4-9-15-29)36(37(42)43)31-16-10-5-11-17-31/h3-4,6-9,12-15,26,30-31,33-34,36H,2,5,10-11,16-25,27H2,1H3,(H,42,43)/t33-,34+,36+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 582.83 g/mol, XLogP of 6.62, 11 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-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 516339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).