About 2-oxo-N-[12-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]dodecyl]-5-prop-2-enoxypyrrolidine-1-carboxamide
2-oxo-N-[12-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]dodecyl]-5-prop-2-enoxypyrrolidine-1-carboxamide (PubChem CID 101458838) has the molecular formula C28H46N4O6
and a molecular weight of 534.70 g/mol. Its IUPAC name is 2-oxo-N-[12-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]dodecyl]-5-prop-2-enoxypyrrolidine-1-carboxamide.
Molecular Properties
| Compound Name | 2-oxo-N-[12-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]dodecyl]-5-prop-2-enoxypyrrolidine-1-carboxamide |
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| PubChem CID | 101458838 |
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| Molecular Formula | C28H46N4O6 |
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| Molecular Weight | 534.70 g/mol |
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| Exact Mass | 534.34 |
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| IUPAC Name | 2-oxo-N-[12-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]dodecyl]-5-prop-2-enoxypyrrolidine-1-carboxamide |
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| SMILES | C=CCOC1CCC(=O)N1C(=O)NCCCCCCCCCCCCNC(=O)N1C(=O)CCC1OCC=C |
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| InChI | InChI=1S/C28H46N4O6/c1-3-21-37-25-17-15-23(33)31(25)27(35)29-19-13-11-9-7-5-6-8-10-12-14-20-30-28(36)32-24(34)16-18-26(32)38-22-4-2/h3-4,25-26H,1-2,5-22H2,(H,29,35)(H,30,36) |
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| InChIKey | NSZZLTIEJWMFRL-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 117.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.70 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-oxo-N-[12-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]dodecyl]-5-prop-2-enoxypyrrolidine-1-carboxamide?
The IUPAC name of 2-oxo-N-[12-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]dodecyl]-5-prop-2-enoxypyrrolidine-1-carboxamide (CID 101458838) is 2-oxo-N-[12-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]dodecyl]-5-prop-2-enoxypyrrolidine-1-carboxamide.
What is the SMILES notation for 2-oxo-N-[12-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]dodecyl]-5-prop-2-enoxypyrrolidine-1-carboxamide?
The canonical SMILES for 2-oxo-N-[12-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]dodecyl]-5-prop-2-enoxypyrrolidine-1-carboxamide is C=CCOC1CCC(=O)N1C(=O)NCCCCCCCCCCCCNC(=O)N1C(=O)CCC1OCC=C.
What is the InChIKey of 2-oxo-N-[12-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]dodecyl]-5-prop-2-enoxypyrrolidine-1-carboxamide?
The InChIKey is NSZZLTIEJWMFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O6/c1-3-21-37-25-17-15-23(33)31(25)27(35)29-19-13-11-9-7-5-6-8-10-12-14-20-30-28(36)32-24(34)16-18-26(32)38-22-4-2/h3-4,25-26H,1-2,5-22H2,(H,29,35)(H,30,36).
What are the key properties of 2-oxo-N-[12-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]dodecyl]-5-prop-2-enoxypyrrolidine-1-carboxamide?
2-oxo-N-[12-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]dodecyl]-5-prop-2-enoxypyrrolidine-1-carboxamide has a molecular weight of 534.70 g/mol, XLogP of 4.61, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[12-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]dodecyl]-5-prop-2-enoxypyrrolidine-1-carboxamide is sourced from PubChem (CID 101458838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).