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

C38H52N4O2 — CID 516328

IUPAC(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-butylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCCCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C38H52N4O2/c1-2-3-21-42-36(25-34(39-42)24-29-13-7-4-8-14-29)31-19-22-40(23-20-31)26-33-27-41(28-35(33)30-15-9-5-10-16-30)37(38(43)44)32-17-11-6-12-18-32/h4-5,7-10,13-16,25,31-33,35,37H,2-3,6,11-12,17-24,26-28H2,1H3,(H,43,44)/t33-,35+,37+/m0/s1
InChIKeyXKTMBPJXKQPVLC-CVZYHWGHSA-N
MW596.86 g/mol
LogP7.20
Rot. Bonds12

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

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-butylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 516328) has the molecular formula C38H52N4O2 and a molecular weight of 596.86 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-butylpyrazol-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-butylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID516328
Molecular FormulaC38H52N4O2
Molecular Weight596.86 g/mol
Exact Mass596.41
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-butylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCCCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C38H52N4O2/c1-2-3-21-42-36(25-34(39-42)24-29-13-7-4-8-14-29)31-19-22-40(23-20-31)26-33-27-41(28-35(33)30-15-9-5-10-16-30)37(38(43)44)32-17-11-6-12-18-32/h4-5,7-10,13-16,25,31-33,35,37H,2-3,6,11-12,17-24,26-28H2,1H3,(H,43,44)/t33-,35+,37+/m0/s1
InChIKeyXKTMBPJXKQPVLC-CVZYHWGHSA-N
XLogP7.20
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.86
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-butylpyrazol-5-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-(3-benzyl-1-butylpyrazol-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-butylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 516328) is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-butylpyrazol-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-butylpyrazol-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-butylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is CCCCn1nc(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-butylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is XKTMBPJXKQPVLC-CVZYHWGHSA-N. The full InChI is InChI=1S/C38H52N4O2/c1-2-3-21-42-36(25-34(39-42)24-29-13-7-4-8-14-29)31-19-22-40(23-20-31)26-33-27-41(28-35(33)30-15-9-5-10-16-30)37(38(43)44)32-17-11-6-12-18-32/h4-5,7-10,13-16,25,31-33,35,37H,2-3,6,11-12,17-24,26-28H2,1H3,(H,43,44)/t33-,35+,37+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-butylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-butylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 596.86 g/mol, XLogP of 7.20, 12 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-butylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 516328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).