About (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate
(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate (PubChem CID 118416566) has the molecular formula C22H29N6O9P
and a molecular weight of 552.48 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate.
Molecular Properties
| Compound Name | (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate |
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| PubChem CID | 118416566 |
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| Molecular Formula | C22H29N6O9P |
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| Molecular Weight | 552.48 g/mol |
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| Exact Mass | 552.17 |
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| IUPAC Name | (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate |
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| SMILES | CN(CCC(=O)ON1C(=O)CCC1=O)P(=O)(N(C)CCN1C(=O)C=CC1=O)N(C)CCN1C(=O)C=CC1=O |
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| InChI | InChI=1S/C22H29N6O9P/c1-23(11-10-22(35)37-28-20(33)8-9-21(28)34)38(36,24(2)12-14-26-16(29)4-5-17(26)30)25(3)13-15-27-18(31)6-7-19(27)32/h4-7H,8-15H2,1-3H3 |
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| InChIKey | KLEKWFULOAMQCZ-UHFFFAOYSA-N |
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| XLogP | -1.26 |
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| TPSA | 165.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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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 | 552.48 |
| LogP ≤ 5 | -1.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate (CID 118416566) is (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate is CN(CCC(=O)ON1C(=O)CCC1=O)P(=O)(N(C)CCN1C(=O)C=CC1=O)N(C)CCN1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate?
The InChIKey is KLEKWFULOAMQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N6O9P/c1-23(11-10-22(35)37-28-20(33)8-9-21(28)34)38(36,24(2)12-14-26-16(29)4-5-17(26)30)25(3)13-15-27-18(31)6-7-19(27)32/h4-7H,8-15H2,1-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate has a molecular weight of 552.48 g/mol, XLogP of -1.26, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate is sourced from PubChem (CID 118416566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).