About [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate
[(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate (PubChem CID 87616242) has the molecular formula C28H31ClN4O4
and a molecular weight of 523.03 g/mol. Its IUPAC name is [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate.
Molecular Properties
| Compound Name | [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate |
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| PubChem CID | 87616242 |
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| Molecular Formula | C28H31ClN4O4 |
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| Molecular Weight | 523.03 g/mol |
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| Exact Mass | 522.20 |
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| IUPAC Name | [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate |
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| SMILES | CNc1cccc(CCOc2ccc(C[C@H](N)C(=O)OC(=O)c3ccc(N4CCCC4)cc3Cl)cc2)n1 |
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| InChI | InChI=1S/C28H31ClN4O4/c1-31-26-6-4-5-20(32-26)13-16-36-22-10-7-19(8-11-22)17-25(30)28(35)37-27(34)23-12-9-21(18-24(23)29)33-14-2-3-15-33/h4-12,18,25H,2-3,13-17,30H2,1H3,(H,31,32)/t25-/m0/s1 |
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| InChIKey | ZYFFWFCMBNXGDX-VWLOTQADSA-N |
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| XLogP | 4.25 |
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| TPSA | 106.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 523.03 |
| LogP ≤ 5 | 4.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate (CID 87616242) is [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate is CNc1cccc(CCOc2ccc(C[C@H](N)C(=O)OC(=O)c3ccc(N4CCCC4)cc3Cl)cc2)n1.
What is the InChIKey of [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is ZYFFWFCMBNXGDX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-31-26-6-4-5-20(32-26)13-16-36-22-10-7-19(8-11-22)17-25(30)28(35)37-27(34)23-12-9-21(18-24(23)29)33-14-2-3-15-33/h4-12,18,25H,2-3,13-17,30H2,1H3,(H,31,32)/t25-/m0/s1.
What are the key properties of [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate?
[(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 523.03 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 87616242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).