About N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 178020221) has the molecular formula C21H26N4O7
and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide |
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| PubChem CID | 178020221 |
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| Molecular Formula | C21H26N4O7 |
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| Molecular Weight | 446.46 g/mol |
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| Exact Mass | 446.18 |
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| IUPAC Name | N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide |
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| SMILES | COc1ccc(CNC(=O)C(=O)C2CCCN2C(=O)CNC(=O)C2CCC(=O)N2)cc1O |
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| InChI | InChI=1S/C21H26N4O7/c1-32-16-6-4-12(9-15(16)26)10-22-21(31)19(29)14-3-2-8-25(14)18(28)11-23-20(30)13-5-7-17(27)24-13/h4,6,9,13-14,26H,2-3,5,7-8,10-11H2,1H3,(H,22,31)(H,23,30)(H,24,27) |
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| InChIKey | RVEIKBXIFNPRDR-UHFFFAOYSA-N |
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| XLogP | -1.03 |
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| TPSA | 154.14 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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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 | 446.46 |
| LogP ≤ 5 | -1.03 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide (CID 178020221) is N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide is COc1ccc(CNC(=O)C(=O)C2CCCN2C(=O)CNC(=O)C2CCC(=O)N2)cc1O.
What is the InChIKey of N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is RVEIKBXIFNPRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O7/c1-32-16-6-4-12(9-15(16)26)10-22-21(31)19(29)14-3-2-8-25(14)18(28)11-23-20(30)13-5-7-17(27)24-13/h4,6,9,13-14,26H,2-3,5,7-8,10-11H2,1H3,(H,22,31)(H,23,30)(H,24,27).
What are the key properties of N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?
N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 446.46 g/mol, XLogP of -1.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 178020221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).