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

C36H46N4O4 — CID 516331

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-benzyl-1-(carboxymethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)Cn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C36H46N4O4/c41-34(42)25-40-33(21-31(37-40)20-26-10-4-1-5-11-26)28-16-18-38(19-17-28)22-30-23-39(24-32(30)27-12-6-2-7-13-27)35(36(43)44)29-14-8-3-9-15-29/h1-2,4-7,10-13,21,28-30,32,35H,3,8-9,14-20,22-25H2,(H,41,42)(H,43,44)/t30-,32+,35+/m0/s1
InChIKeyFNYOWVRRUVNPJZ-POTGHWNKSA-N
MW598.79 g/mol
LogP5.49
Rot. Bonds11

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

(2R)-2-[(3S,4S)-3-[[4-[3-benzyl-1-(carboxymethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 516331) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-benzyl-1-(carboxymethyl)pyrazol-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-(carboxymethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID516331
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-benzyl-1-(carboxymethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)Cn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C36H46N4O4/c41-34(42)25-40-33(21-31(37-40)20-26-10-4-1-5-11-26)28-16-18-38(19-17-28)22-30-23-39(24-32(30)27-12-6-2-7-13-27)35(36(43)44)29-14-8-3-9-15-29/h1-2,4-7,10-13,21,28-30,32,35H,3,8-9,14-20,22-25H2,(H,41,42)(H,43,44)/t30-,32+,35+/m0/s1
InChIKeyFNYOWVRRUVNPJZ-POTGHWNKSA-N
XLogP5.49
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(3S,4S)-3-[[4-[3-benzyl-1-(carboxymethyl)pyrazol-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-(carboxymethyl)pyrazol-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-(carboxymethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 516331) is (2R)-2-[(3S,4S)-3-[[4-[3-benzyl-1-(carboxymethyl)pyrazol-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-(carboxymethyl)pyrazol-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-(carboxymethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is O=C(O)Cn1nc(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-(carboxymethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is FNYOWVRRUVNPJZ-POTGHWNKSA-N. The full InChI is InChI=1S/C36H46N4O4/c41-34(42)25-40-33(21-31(37-40)20-26-10-4-1-5-11-26)28-16-18-38(19-17-28)22-30-23-39(24-32(30)27-12-6-2-7-13-27)35(36(43)44)29-14-8-3-9-15-29/h1-2,4-7,10-13,21,28-30,32,35H,3,8-9,14-20,22-25H2,(H,41,42)(H,43,44)/t30-,32+,35+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-benzyl-1-(carboxymethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-benzyl-1-(carboxymethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 598.79 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-benzyl-1-(carboxymethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 516331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).