About 2-[N-ethyl-4-[[4-[[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamoyl]phenyl]diazenyl]anilino]ethyl pentanoate
2-[N-ethyl-4-[[4-[[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamoyl]phenyl]diazenyl]anilino]ethyl pentanoate (PubChem CID 122221935) has the molecular formula C28H35N5O4
and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[N-ethyl-4-[[4-[[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamoyl]phenyl]diazenyl]anilino]ethyl pentanoate.
Molecular Properties
| Compound Name | 2-[N-ethyl-4-[[4-[[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamoyl]phenyl]diazenyl]anilino]ethyl pentanoate |
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| PubChem CID | 122221935 |
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| Molecular Formula | C28H35N5O4 |
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| Molecular Weight | 505.62 g/mol |
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| Exact Mass | 505.27 |
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| IUPAC Name | 2-[N-ethyl-4-[[4-[[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamoyl]phenyl]diazenyl]anilino]ethyl pentanoate |
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| SMILES | C#CCNC(=O)[C@H](C)NC(=O)c1ccc(/N=N/c2ccc(N(CC)CCOC(=O)CCCC)cc2)cc1 |
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| InChI | InChI=1S/C28H35N5O4/c1-5-8-9-26(34)37-20-19-33(7-3)25-16-14-24(15-17-25)32-31-23-12-10-22(11-13-23)28(36)30-21(4)27(35)29-18-6-2/h2,10-17,21H,5,7-9,18-20H2,1,3-4H3,(H,29,35)(H,30,36)/b32-31+/t21-/m0/s1 |
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| InChIKey | AITNFNOENHZVCS-OROHLICZSA-N |
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| XLogP | 4.53 |
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| TPSA | 112.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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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 | 505.62 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[N-ethyl-4-[[4-[[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamoyl]phenyl]diazenyl]anilino]ethyl pentanoate?
The IUPAC name of 2-[N-ethyl-4-[[4-[[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamoyl]phenyl]diazenyl]anilino]ethyl pentanoate (CID 122221935) is 2-[N-ethyl-4-[[4-[[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamoyl]phenyl]diazenyl]anilino]ethyl pentanoate.
What is the SMILES notation for 2-[N-ethyl-4-[[4-[[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamoyl]phenyl]diazenyl]anilino]ethyl pentanoate?
The canonical SMILES for 2-[N-ethyl-4-[[4-[[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamoyl]phenyl]diazenyl]anilino]ethyl pentanoate is C#CCNC(=O)[C@H](C)NC(=O)c1ccc(/N=N/c2ccc(N(CC)CCOC(=O)CCCC)cc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[[4-[[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamoyl]phenyl]diazenyl]anilino]ethyl pentanoate?
The InChIKey is AITNFNOENHZVCS-OROHLICZSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-5-8-9-26(34)37-20-19-33(7-3)25-16-14-24(15-17-25)32-31-23-12-10-22(11-13-23)28(36)30-21(4)27(35)29-18-6-2/h2,10-17,21H,5,7-9,18-20H2,1,3-4H3,(H,29,35)(H,30,36)/b32-31+/t21-/m0/s1.
What are the key properties of 2-[N-ethyl-4-[[4-[[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamoyl]phenyl]diazenyl]anilino]ethyl pentanoate?
2-[N-ethyl-4-[[4-[[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamoyl]phenyl]diazenyl]anilino]ethyl pentanoate has a molecular weight of 505.62 g/mol, XLogP of 4.53, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[[4-[[(2S)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamoyl]phenyl]diazenyl]anilino]ethyl pentanoate is sourced from PubChem (CID 122221935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).