(2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid

C32H38N2O4 — CID 56929502

IUPAC(2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)/t27-/m1/s1
InChIKeyISYAJDFASPMBOB-HHHXNRCGSA-N
MW514.67 g/mol
LogP5.88
Rot. Bonds12

About (2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid

(2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid (PubChem CID 56929502) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is (2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid
PubChem CID56929502
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Name(2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)/t27-/m1/s1
InChIKeyISYAJDFASPMBOB-HHHXNRCGSA-N
XLogP5.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid?
The IUPAC name of (2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid (CID 56929502) is (2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid.
What is the SMILES notation for (2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid?
The canonical SMILES for (2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid is CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of (2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid?
The InChIKey is ISYAJDFASPMBOB-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)/t27-/m1/s1.
What are the key properties of (2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid?
(2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid has a molecular weight of 514.67 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-3-[3-[[(4-piperidin-1-ylbenzoyl)amino]methyl]-4-propoxyphenyl]propanoic acid is sourced from PubChem (CID 56929502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).