About (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid
(2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid (PubChem CID 68587072) has the molecular formula C28H32N4O5S
and a molecular weight of 536.65 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid |
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| PubChem CID | 68587072 |
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| Molecular Formula | C28H32N4O5S |
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| Molecular Weight | 536.65 g/mol |
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| Exact Mass | 536.21 |
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| IUPAC Name | (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid |
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| SMILES | CCC[C@H](NS(=O)(=O)N1CCN(c2ccc(/C=C/c3ccc4cccc(C(N)=O)c4c3)cc2)CC1)C(=O)O |
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| InChI | InChI=1S/C28H32N4O5S/c1-2-4-26(28(34)35)30-38(36,37)32-17-15-31(16-18-32)23-13-10-20(11-14-23)7-8-21-9-12-22-5-3-6-24(27(29)33)25(22)19-21/h3,5-14,19,26,30H,2,4,15-18H2,1H3,(H2,29,33)(H,34,35)/b8-7+/t26-/m0/s1 |
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| InChIKey | DUVCSOHRNUOEDT-GJTXFRBNSA-N |
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| XLogP | 3.32 |
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| TPSA | 133.04 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.65 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid (CID 68587072) is (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid is CCC[C@H](NS(=O)(=O)N1CCN(c2ccc(/C=C/c3ccc4cccc(C(N)=O)c4c3)cc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid?
The InChIKey is DUVCSOHRNUOEDT-GJTXFRBNSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-2-4-26(28(34)35)30-38(36,37)32-17-15-31(16-18-32)23-13-10-20(11-14-23)7-8-21-9-12-22-5-3-6-24(27(29)33)25(22)19-21/h3,5-14,19,26,30H,2,4,15-18H2,1H3,(H2,29,33)(H,34,35)/b8-7+/t26-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid?
(2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid has a molecular weight of 536.65 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid is sourced from PubChem (CID 68587072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).