About prop-2-enyl 2-[[2-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate
prop-2-enyl 2-[[2-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate (PubChem CID 59065018) has the molecular formula C20H32N4O9
and a molecular weight of 472.50 g/mol. Its IUPAC name is prop-2-enyl 2-[[2-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate.
Molecular Properties
| Compound Name | prop-2-enyl 2-[[2-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate |
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| PubChem CID | 59065018 |
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| Molecular Formula | C20H32N4O9 |
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| Molecular Weight | 472.50 g/mol |
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| Exact Mass | 472.22 |
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| IUPAC Name | prop-2-enyl 2-[[2-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate |
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| SMILES | C=CCOC(=O)C(CCC(C)=O)NC(=O)C(COC)NC(=O)CNC(=O)C(N)CC(=O)OC |
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| InChI | InChI=1S/C20H32N4O9/c1-5-8-33-20(30)14(7-6-12(2)25)24-19(29)15(11-31-3)23-16(26)10-22-18(28)13(21)9-17(27)32-4/h5,13-15H,1,6-11,21H2,2-4H3,(H,22,28)(H,23,26)(H,24,29) |
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| InChIKey | LRNWATOEXAUUAE-UHFFFAOYSA-N |
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| XLogP | -2.29 |
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| TPSA | 192.22 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 472.50 |
| LogP ≤ 5 | -2.29 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of prop-2-enyl 2-[[2-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate?
The IUPAC name of prop-2-enyl 2-[[2-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate (CID 59065018) is prop-2-enyl 2-[[2-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for prop-2-enyl 2-[[2-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for prop-2-enyl 2-[[2-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate is C=CCOC(=O)C(CCC(C)=O)NC(=O)C(COC)NC(=O)CNC(=O)C(N)CC(=O)OC.
What is the InChIKey of prop-2-enyl 2-[[2-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate?
The InChIKey is LRNWATOEXAUUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O9/c1-5-8-33-20(30)14(7-6-12(2)25)24-19(29)15(11-31-3)23-16(26)10-22-18(28)13(21)9-17(27)32-4/h5,13-15H,1,6-11,21H2,2-4H3,(H,22,28)(H,23,26)(H,24,29).
What are the key properties of prop-2-enyl 2-[[2-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate?
prop-2-enyl 2-[[2-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 472.50 g/mol, XLogP of -2.29, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[2-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 59065018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).