About (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 59879555) has the molecular formula C23H23ClN4O5S
and a molecular weight of 502.98 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid |
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| PubChem CID | 59879555 |
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| Molecular Formula | C23H23ClN4O5S |
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| Molecular Weight | 502.98 g/mol |
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| Exact Mass | 502.11 |
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| IUPAC Name | (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid |
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| SMILES | O=C(/C=C/C1C=NC=N1)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O |
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| InChI | InChI=1S/C23H23ClN4O5S/c24-18-7-3-16(4-8-18)17-5-10-20(11-6-17)34(32,33)28-21(23(30)31)2-1-13-26-22(29)12-9-19-14-25-15-27-19/h3-12,14-15,19,21,28H,1-2,13H2,(H,26,29)(H,30,31)/b12-9+/t19?,21-/m0/s1 |
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| InChIKey | YYYPXLPPIPHMDG-RETJMFIZSA-N |
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| XLogP | 2.67 |
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| TPSA | 137.29 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.98 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid (CID 59879555) is (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid is O=C(/C=C/C1C=NC=N1)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is YYYPXLPPIPHMDG-RETJMFIZSA-N. The full InChI is InChI=1S/C23H23ClN4O5S/c24-18-7-3-16(4-8-18)17-5-10-20(11-6-17)34(32,33)28-21(23(30)31)2-1-13-26-22(29)12-9-19-14-25-15-27-19/h3-12,14-15,19,21,28H,1-2,13H2,(H,26,29)(H,30,31)/b12-9+/t19?,21-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 502.98 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 59879555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).