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

C36H48N4O2 — CID 516338

IUPAC(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCCn1cc(Cc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIInChI=1S/C36H48N4O2/c1-2-40-25-31(22-27-12-6-3-7-13-27)34(37-40)29-18-20-38(21-19-29)23-32-24-39(26-33(32)28-14-8-4-9-15-28)35(36(41)42)30-16-10-5-11-17-30/h3-4,6-9,12-15,25,29-30,32-33,35H,2,5,10-11,16-24,26H2,1H3,(H,41,42)/t32-,33+,35+/m0/s1
InChIKeyWXGYWZXOTMEBIY-VUHKNJSWSA-N
MW568.81 g/mol
LogP6.42
Rot. Bonds10

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

(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 516338) has the molecular formula C36H48N4O2 and a molecular weight of 568.81 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID516338
Molecular FormulaC36H48N4O2
Molecular Weight568.81 g/mol
Exact Mass568.38
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCCn1cc(Cc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIInChI=1S/C36H48N4O2/c1-2-40-25-31(22-27-12-6-3-7-13-27)34(37-40)29-18-20-38(21-19-29)23-32-24-39(26-33(32)28-14-8-4-9-15-28)35(36(41)42)30-16-10-5-11-17-30/h3-4,6-9,12-15,25,29-30,32-33,35H,2,5,10-11,16-24,26H2,1H3,(H,41,42)/t32-,33+,35+/m0/s1
InChIKeyWXGYWZXOTMEBIY-VUHKNJSWSA-N
XLogP6.42
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 516338) is (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is CCn1cc(Cc2ccccc2)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-[(3S,4S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is WXGYWZXOTMEBIY-VUHKNJSWSA-N. The full InChI is InChI=1S/C36H48N4O2/c1-2-40-25-31(22-27-12-6-3-7-13-27)34(37-40)29-18-20-38(21-19-29)23-32-24-39(26-33(32)28-14-8-4-9-15-28)35(36(41)42)30-16-10-5-11-17-30/h3-4,6-9,12-15,25,29-30,32-33,35H,2,5,10-11,16-24,26H2,1H3,(H,41,42)/t32-,33+,35+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 568.81 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 516338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).