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

C36H48N4O2 — CID 516319

IUPAC(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
InChIInChI=1S/C36H48N4O2/c1-2-31-23-33(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/h3-4,6-9,12-15,23,29-30,32,34-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42)/t30-,34+,35+/m0/s1
InChIKeyVRQFNMMHPRKRCS-KGJXQKDRSA-N
MW568.81 g/mol
LogP6.42
Rot. Bonds10

About (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-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 516319) has the molecular formula C36H48N4O2 and a molecular weight of 568.81 g/mol. Its IUPAC name is (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-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID516319
Molecular FormulaC36H48N4O2
Molecular Weight568.81 g/mol
Exact Mass568.38
IUPAC Name(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
InChIInChI=1S/C36H48N4O2/c1-2-31-23-33(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/h3-4,6-9,12-15,23,29-30,32,34-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42)/t30-,34+,35+/m0/s1
InChIKeyVRQFNMMHPRKRCS-KGJXQKDRSA-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

Analyze (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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Frequently Asked Questions

What is the IUPAC name of (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-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 516319) is (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-(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-(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.
What is the InChIKey of (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 VRQFNMMHPRKRCS-KGJXQKDRSA-N. The full InChI is InChI=1S/C36H48N4O2/c1-2-31-23-33(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/h3-4,6-9,12-15,23,29-30,32,34-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42)/t30-,34+,35+/m0/s1.
What are the key properties of (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-(5-benzyl-3-ethylpyrazol-1-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-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 516319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).