About (2S)-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]-2-[(2-ethyl-3-oxocyclopentylidene)amino]propanoic acid
(2S)-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]-2-[(2-ethyl-3-oxocyclopentylidene)amino]propanoic acid (PubChem CID 91416854) has the molecular formula C27H29N3O3
and a molecular weight of 443.55 g/mol. Its IUPAC name is (2S)-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]-2-[(2-ethyl-3-oxocyclopentylidene)amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]-2-[(2-ethyl-3-oxocyclopentylidene)amino]propanoic acid |
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| PubChem CID | 91416854 |
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| Molecular Formula | C27H29N3O3 |
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| Molecular Weight | 443.55 g/mol |
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| Exact Mass | 443.22 |
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| IUPAC Name | (2S)-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]-2-[(2-ethyl-3-oxocyclopentylidene)amino]propanoic acid |
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| SMILES | CCc1cc2ccccc2c(Nc2ccc(C[C@H](/N=C3\CCC(=O)C3CC)C(=O)O)cc2)n1 |
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| InChI | InChI=1S/C27H29N3O3/c1-3-19-16-18-7-5-6-8-22(18)26(28-19)29-20-11-9-17(10-12-20)15-24(27(32)33)30-23-13-14-25(31)21(23)4-2/h5-12,16,21,24H,3-4,13-15H2,1-2H3,(H,28,29)(H,32,33)/b30-23+/t21?,24-/m0/s1 |
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| InChIKey | LLCLDYPSDUAENZ-NXDDCUQCSA-N |
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| XLogP | 5.37 |
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| TPSA | 91.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 443.55 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]-2-[(2-ethyl-3-oxocyclopentylidene)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]-2-[(2-ethyl-3-oxocyclopentylidene)amino]propanoic acid (CID 91416854) is (2S)-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]-2-[(2-ethyl-3-oxocyclopentylidene)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]-2-[(2-ethyl-3-oxocyclopentylidene)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]-2-[(2-ethyl-3-oxocyclopentylidene)amino]propanoic acid is CCc1cc2ccccc2c(Nc2ccc(C[C@H](/N=C3\CCC(=O)C3CC)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]-2-[(2-ethyl-3-oxocyclopentylidene)amino]propanoic acid?
The InChIKey is LLCLDYPSDUAENZ-NXDDCUQCSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-3-19-16-18-7-5-6-8-22(18)26(28-19)29-20-11-9-17(10-12-20)15-24(27(32)33)30-23-13-14-25(31)21(23)4-2/h5-12,16,21,24H,3-4,13-15H2,1-2H3,(H,28,29)(H,32,33)/b30-23+/t21?,24-/m0/s1.
What are the key properties of (2S)-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]-2-[(2-ethyl-3-oxocyclopentylidene)amino]propanoic acid?
(2S)-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]-2-[(2-ethyl-3-oxocyclopentylidene)amino]propanoic acid has a molecular weight of 443.55 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]-2-[(2-ethyl-3-oxocyclopentylidene)amino]propanoic acid is sourced from PubChem (CID 91416854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).