About (2R)-2-[[4-[4-[2-[6-[(E)-methoxyiminomethyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
(2R)-2-[[4-[4-[2-[6-[(E)-methoxyiminomethyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (PubChem CID 87629640) has the molecular formula C27H28N4O5S
and a molecular weight of 520.61 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[2-[6-[(E)-methoxyiminomethyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[[4-[4-[2-[6-[(E)-methoxyiminomethyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid |
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| PubChem CID | 87629640 |
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| Molecular Formula | C27H28N4O5S |
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| Molecular Weight | 520.61 g/mol |
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| Exact Mass | 520.18 |
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| IUPAC Name | (2R)-2-[[4-[4-[2-[6-[(E)-methoxyiminomethyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid |
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| SMILES | CO/N=C/c1ccc2cc(C#Cc3ccc(N4CCN(S(=O)(=O)N[C@H](C)C(=O)O)CC4)cc3)ccc2c1 |
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| InChI | InChI=1S/C27H28N4O5S/c1-20(27(32)33)29-37(34,35)31-15-13-30(14-16-31)26-11-7-21(8-12-26)3-4-22-5-9-25-18-23(19-28-36-2)6-10-24(25)17-22/h5-12,17-20,29H,13-16H2,1-2H3,(H,32,33)/b28-19+/t20-/m1/s1 |
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| InChIKey | VMZYTHBBPNXXCM-WDMWBOBFSA-N |
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| XLogP | 2.65 |
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| TPSA | 111.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.61 |
| LogP ≤ 5 | 2.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[4-[4-[2-[6-[(E)-methoxyiminomethyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[2-[6-[(E)-methoxyiminomethyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (CID 87629640) is (2R)-2-[[4-[4-[2-[6-[(E)-methoxyiminomethyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[2-[6-[(E)-methoxyiminomethyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[2-[6-[(E)-methoxyiminomethyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is CO/N=C/c1ccc2cc(C#Cc3ccc(N4CCN(S(=O)(=O)N[C@H](C)C(=O)O)CC4)cc3)ccc2c1.
What is the InChIKey of (2R)-2-[[4-[4-[2-[6-[(E)-methoxyiminomethyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The InChIKey is VMZYTHBBPNXXCM-WDMWBOBFSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-20(27(32)33)29-37(34,35)31-15-13-30(14-16-31)26-11-7-21(8-12-26)3-4-22-5-9-25-18-23(19-28-36-2)6-10-24(25)17-22/h5-12,17-20,29H,13-16H2,1-2H3,(H,32,33)/b28-19+/t20-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[2-[6-[(E)-methoxyiminomethyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
(2R)-2-[[4-[4-[2-[6-[(E)-methoxyiminomethyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid has a molecular weight of 520.61 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-[2-[6-[(E)-methoxyiminomethyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 87629640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).