About (4S)-5-(3-ethenyl-1-methyl-2,5-dioxopyrrolidin-3-yl)-4-[[(3S)-3-(methylamino)-2-oxobutyl]amino]-5-oxopentanoic acid
(4S)-5-(3-ethenyl-1-methyl-2,5-dioxopyrrolidin-3-yl)-4-[[(3S)-3-(methylamino)-2-oxobutyl]amino]-5-oxopentanoic acid (PubChem CID 90168426) has the molecular formula C17H25N3O6
and a molecular weight of 367.40 g/mol. Its IUPAC name is (4S)-5-(3-ethenyl-1-methyl-2,5-dioxopyrrolidin-3-yl)-4-[[(3S)-3-(methylamino)-2-oxobutyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(3-ethenyl-1-methyl-2,5-dioxopyrrolidin-3-yl)-4-[[(3S)-3-(methylamino)-2-oxobutyl]amino]-5-oxopentanoic acid |
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| PubChem CID | 90168426 |
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| Molecular Formula | C17H25N3O6 |
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| Molecular Weight | 367.40 g/mol |
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| Exact Mass | 367.17 |
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| IUPAC Name | (4S)-5-(3-ethenyl-1-methyl-2,5-dioxopyrrolidin-3-yl)-4-[[(3S)-3-(methylamino)-2-oxobutyl]amino]-5-oxopentanoic acid |
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| SMILES | C=CC1(C(=O)[C@H](CCC(=O)O)NCC(=O)[C@H](C)NC)CC(=O)N(C)C1=O |
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| InChI | InChI=1S/C17H25N3O6/c1-5-17(8-13(22)20(4)16(17)26)15(25)11(6-7-14(23)24)19-9-12(21)10(2)18-3/h5,10-11,18-19H,1,6-9H2,2-4H3,(H,23,24)/t10-,11-,17?/m0/s1 |
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| InChIKey | MBMKOWSURODPOA-BFNLLXIESA-N |
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| XLogP | -0.88 |
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| TPSA | 132.88 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 26 |
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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 | 367.40 |
| LogP ≤ 5 | -0.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4S)-5-(3-ethenyl-1-methyl-2,5-dioxopyrrolidin-3-yl)-4-[[(3S)-3-(methylamino)-2-oxobutyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(3-ethenyl-1-methyl-2,5-dioxopyrrolidin-3-yl)-4-[[(3S)-3-(methylamino)-2-oxobutyl]amino]-5-oxopentanoic acid (CID 90168426) is (4S)-5-(3-ethenyl-1-methyl-2,5-dioxopyrrolidin-3-yl)-4-[[(3S)-3-(methylamino)-2-oxobutyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(3-ethenyl-1-methyl-2,5-dioxopyrrolidin-3-yl)-4-[[(3S)-3-(methylamino)-2-oxobutyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(3-ethenyl-1-methyl-2,5-dioxopyrrolidin-3-yl)-4-[[(3S)-3-(methylamino)-2-oxobutyl]amino]-5-oxopentanoic acid is C=CC1(C(=O)[C@H](CCC(=O)O)NCC(=O)[C@H](C)NC)CC(=O)N(C)C1=O.
What is the InChIKey of (4S)-5-(3-ethenyl-1-methyl-2,5-dioxopyrrolidin-3-yl)-4-[[(3S)-3-(methylamino)-2-oxobutyl]amino]-5-oxopentanoic acid?
The InChIKey is MBMKOWSURODPOA-BFNLLXIESA-N. The full InChI is InChI=1S/C17H25N3O6/c1-5-17(8-13(22)20(4)16(17)26)15(25)11(6-7-14(23)24)19-9-12(21)10(2)18-3/h5,10-11,18-19H,1,6-9H2,2-4H3,(H,23,24)/t10-,11-,17?/m0/s1.
What are the key properties of (4S)-5-(3-ethenyl-1-methyl-2,5-dioxopyrrolidin-3-yl)-4-[[(3S)-3-(methylamino)-2-oxobutyl]amino]-5-oxopentanoic acid?
(4S)-5-(3-ethenyl-1-methyl-2,5-dioxopyrrolidin-3-yl)-4-[[(3S)-3-(methylamino)-2-oxobutyl]amino]-5-oxopentanoic acid has a molecular weight of 367.40 g/mol, XLogP of -0.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(3-ethenyl-1-methyl-2,5-dioxopyrrolidin-3-yl)-4-[[(3S)-3-(methylamino)-2-oxobutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 90168426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).