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

C34H44N4O2 — CID 516365

IUPAC(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C34H44N4O2/c1-2-38-32(21-30(35-38)20-25-10-5-3-6-11-25)27-16-18-36(19-17-27)22-29-23-37(33(34(39)40)28-14-9-15-28)24-31(29)26-12-7-4-8-13-26/h3-8,10-13,21,27-29,31,33H,2,9,14-20,22-24H2,1H3,(H,39,40)/t29-,31+,33+/m0/s1
InChIKeyMVLFEXABAZSRER-KCTCJIHVSA-N
MW540.75 g/mol
LogP5.64
Rot. Bonds10

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

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid (PubChem CID 516365) has the molecular formula C34H44N4O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid
PubChem CID516365
Molecular FormulaC34H44N4O2
Molecular Weight540.75 g/mol
Exact Mass540.35
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C34H44N4O2/c1-2-38-32(21-30(35-38)20-25-10-5-3-6-11-25)27-16-18-36(19-17-27)22-29-23-37(33(34(39)40)28-14-9-15-28)24-31(29)26-12-7-4-8-13-26/h3-8,10-13,21,27-29,31,33H,2,9,14-20,22-24H2,1H3,(H,39,40)/t29-,31+,33+/m0/s1
InChIKeyMVLFEXABAZSRER-KCTCJIHVSA-N
XLogP5.64
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic 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-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid (CID 516365) is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid?
The InChIKey is MVLFEXABAZSRER-KCTCJIHVSA-N. The full InChI is InChI=1S/C34H44N4O2/c1-2-38-32(21-30(35-38)20-25-10-5-3-6-11-25)27-16-18-36(19-17-27)22-29-23-37(33(34(39)40)28-14-9-15-28)24-31(29)26-12-7-4-8-13-26/h3-8,10-13,21,27-29,31,33H,2,9,14-20,22-24H2,1H3,(H,39,40)/t29-,31+,33+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid?
(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid has a molecular weight of 540.75 g/mol, XLogP of 5.64, 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-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic acid is sourced from PubChem (CID 516365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).