(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate

C22H29N6O9P — CID 118416566

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
• PubChem CID: 118416566
• Molecular Formula: C22H29N6O9P
• Molecular Weight: 552.48 g/mol
• Exact Mass: 552.17
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate
• SMILES: CN(CCC(=O)ON1C(=O)CCC1=O)P(=O)(N(C)CCN1C(=O)C=CC1=O)N(C)CCN1C(=O)C=CC1=O
• 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
• InChIKey: KLEKWFULOAMQCZ-UHFFFAOYSA-N
• XLogP: -1.26
• TPSA: 165.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).