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

C34H44N4O3 — CID 20664143

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-methyl-3-oxo-4-phenyl-1H-pyrazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 20664143) has the molecular formula C34H44N4O3 and a molecular weight of 556.75 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-methyl-3-oxo-4-phenyl-1H-pyrazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-methyl-3-oxo-4-phenyl-1H-pyrazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• PubChem CID: 20664143
• Molecular Formula: C34H44N4O3
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.34
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-methyl-3-oxo-4-phenyl-1H-pyrazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• SMILES: Cc1[nH]n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)c(=O)c1-c1ccccc1
• InChI: InChI=1S/C34H44N4O3/c1-24-31(26-13-7-3-8-14-26)33(39)38(35-24)29-17-19-36(20-18-29)21-28-22-37(23-30(28)25-11-5-2-6-12-25)32(34(40)41)27-15-9-4-10-16-27/h2-3,5-8,11-14,27-30,32,35H,4,9-10,15-23H2,1H3,(H,40,41)/t28-,30+,32+/m0/s1
• InChIKey: XIIKQSCHKQWYAD-QTKNLHBISA-N
• XLogP: 5.54
• TPSA: 81.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-methyl-3-oxo-4-phenyl-1H-pyrazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-methyl-3-oxo-4-phenyl-1H-pyrazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 20664143) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-methyl-3-oxo-4-phenyl-1H-pyrazol-2-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-(5-methyl-3-oxo-4-phenyl-1H-pyrazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-methyl-3-oxo-4-phenyl-1H-pyrazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is Cc1[nH]n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)c(=O)c1-c1ccccc1.

What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-methyl-3-oxo-4-phenyl-1H-pyrazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The InChIKey is XIIKQSCHKQWYAD-QTKNLHBISA-N. The full InChI is InChI=1S/C34H44N4O3/c1-24-31(26-13-7-3-8-14-26)33(39)38(35-24)29-17-19-36(20-18-29)21-28-22-37(23-30(28)25-11-5-2-6-12-25)32(34(40)41)27-15-9-4-10-16-27/h2-3,5-8,11-14,27-30,32,35H,4,9-10,15-23H2,1H3,(H,40,41)/t28-,30+,32+/m0/s1.

What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-methyl-3-oxo-4-phenyl-1H-pyrazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-methyl-3-oxo-4-phenyl-1H-pyrazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 556.75 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 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-(5-methyl-3-oxo-4-phenyl-1H-pyrazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 20664143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).