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

C37H50N4O2 — CID 516327

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

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 516327) has the molecular formula C37H50N4O2 and a molecular weight of 582.83 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
• PubChem CID: 516327
• Molecular Formula: C37H50N4O2
• Molecular Weight: 582.83 g/mol
• Exact Mass: 582.39
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
• SMILES: CCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
• InChI: InChI=1S/C37H50N4O2/c1-2-20-41-35(24-33(38-41)23-28-12-6-3-7-13-28)30-18-21-39(22-19-30)25-32-26-40(27-34(32)29-14-8-4-9-15-29)36(37(42)43)31-16-10-5-11-17-31/h3-4,6-9,12-15,24,30-32,34,36H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43)/t32-,34+,36+/m0/s1
• InChIKey: JDBQXMMPIGKZPM-DELQJEEYSA-N
• XLogP: 6.81
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.83
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 516327) is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-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-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is CCCn1nc(Cc2ccccc2)cc1C1CCN(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-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The InChIKey is JDBQXMMPIGKZPM-DELQJEEYSA-N. The full InChI is InChI=1S/C37H50N4O2/c1-2-20-41-35(24-33(38-41)23-28-12-6-3-7-13-28)30-18-21-39(22-19-30)25-32-26-40(27-34(32)29-14-8-4-9-15-29)36(37(42)43)31-16-10-5-11-17-31/h3-4,6-9,12-15,24,30-32,34,36H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43)/t32-,34+,36+/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 582.83 g/mol, XLogP of 6.81, 11 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-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 516327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).