About 4-[[(2R)-1-[3-[2-[[2-(2-acetamidoethyl)phenyl]methyl]phenyl]propanoyl]-4-benzylpiperazin-2-yl]methyl]benzoic acid
4-[[(2R)-1-[3-[2-[[2-(2-acetamidoethyl)phenyl]methyl]phenyl]propanoyl]-4-benzylpiperazin-2-yl]methyl]benzoic acid (PubChem CID 59447908) has the molecular formula C39H43N3O4
and a molecular weight of 617.79 g/mol. Its IUPAC name is 4-[[(2R)-1-[3-[2-[[2-(2-acetamidoethyl)phenyl]methyl]phenyl]propanoyl]-4-benzylpiperazin-2-yl]methyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[[(2R)-1-[3-[2-[[2-(2-acetamidoethyl)phenyl]methyl]phenyl]propanoyl]-4-benzylpiperazin-2-yl]methyl]benzoic acid |
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| PubChem CID | 59447908 |
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| Molecular Formula | C39H43N3O4 |
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| Molecular Weight | 617.79 g/mol |
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| Exact Mass | 617.33 |
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| IUPAC Name | 4-[[(2R)-1-[3-[2-[[2-(2-acetamidoethyl)phenyl]methyl]phenyl]propanoyl]-4-benzylpiperazin-2-yl]methyl]benzoic acid |
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| SMILES | CC(=O)NCCc1ccccc1Cc1ccccc1CCC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccc(C(=O)O)cc1 |
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| InChI | InChI=1S/C39H43N3O4/c1-29(43)40-22-21-33-12-6-8-14-36(33)26-35-13-7-5-11-32(35)19-20-38(44)42-24-23-41(27-31-9-3-2-4-10-31)28-37(42)25-30-15-17-34(18-16-30)39(45)46/h2-18,37H,19-28H2,1H3,(H,40,43)(H,45,46)/t37-/m1/s1 |
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| InChIKey | GWGQPBYNCMIJQQ-DIPNUNPCSA-N |
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| XLogP | 5.54 |
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| TPSA | 89.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 617.79 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[(2R)-1-[3-[2-[[2-(2-acetamidoethyl)phenyl]methyl]phenyl]propanoyl]-4-benzylpiperazin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2R)-1-[3-[2-[[2-(2-acetamidoethyl)phenyl]methyl]phenyl]propanoyl]-4-benzylpiperazin-2-yl]methyl]benzoic acid (CID 59447908) is 4-[[(2R)-1-[3-[2-[[2-(2-acetamidoethyl)phenyl]methyl]phenyl]propanoyl]-4-benzylpiperazin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2R)-1-[3-[2-[[2-(2-acetamidoethyl)phenyl]methyl]phenyl]propanoyl]-4-benzylpiperazin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2R)-1-[3-[2-[[2-(2-acetamidoethyl)phenyl]methyl]phenyl]propanoyl]-4-benzylpiperazin-2-yl]methyl]benzoic acid is CC(=O)NCCc1ccccc1Cc1ccccc1CCC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2R)-1-[3-[2-[[2-(2-acetamidoethyl)phenyl]methyl]phenyl]propanoyl]-4-benzylpiperazin-2-yl]methyl]benzoic acid?
The InChIKey is GWGQPBYNCMIJQQ-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H43N3O4/c1-29(43)40-22-21-33-12-6-8-14-36(33)26-35-13-7-5-11-32(35)19-20-38(44)42-24-23-41(27-31-9-3-2-4-10-31)28-37(42)25-30-15-17-34(18-16-30)39(45)46/h2-18,37H,19-28H2,1H3,(H,40,43)(H,45,46)/t37-/m1/s1.
What are the key properties of 4-[[(2R)-1-[3-[2-[[2-(2-acetamidoethyl)phenyl]methyl]phenyl]propanoyl]-4-benzylpiperazin-2-yl]methyl]benzoic acid?
4-[[(2R)-1-[3-[2-[[2-(2-acetamidoethyl)phenyl]methyl]phenyl]propanoyl]-4-benzylpiperazin-2-yl]methyl]benzoic acid has a molecular weight of 617.79 g/mol, XLogP of 5.54, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[3-[2-[[2-(2-acetamidoethyl)phenyl]methyl]phenyl]propanoyl]-4-benzylpiperazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 59447908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).