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

C22H31N6O9P — CID 118423953

IUPAC(2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate
SMILESCN(CCC(=O)ON1C(=O)CCC1O)P(=O)(N(C)CCN1C(=O)C=CC1=O)N(C)CCN1C(=O)C=CC1=O
InChIInChI=1S/C22H31N6O9P/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/h4-7,20,33H,8-15H2,1-3H3
InChIKeyRVSCJQMCZIBLCE-UHFFFAOYSA-N
MW554.50 g/mol
LogP-1.47
Rot. Bonds13

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

(2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate (PubChem CID 118423953) has the molecular formula C22H31N6O9P and a molecular weight of 554.50 g/mol. Its IUPAC name is (2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate.

Molecular Properties

Compound Name(2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate
PubChem CID118423953
Molecular FormulaC22H31N6O9P
Molecular Weight554.50 g/mol
Exact Mass554.19
IUPAC Name(2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate
SMILESCN(CCC(=O)ON1C(=O)CCC1O)P(=O)(N(C)CCN1C(=O)C=CC1=O)N(C)CCN1C(=O)C=CC1=O
InChIInChI=1S/C22H31N6O9P/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/h4-7,20,33H,8-15H2,1-3H3
InChIKeyRVSCJQMCZIBLCE-UHFFFAOYSA-N
XLogP-1.47
TPSA168.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate?
The IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate (CID 118423953) is (2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate.
What is the SMILES notation for (2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate?
The canonical SMILES for (2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate is CN(CCC(=O)ON1C(=O)CCC1O)P(=O)(N(C)CCN1C(=O)C=CC1=O)N(C)CCN1C(=O)C=CC1=O.
What is the InChIKey of (2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate?
The InChIKey is RVSCJQMCZIBLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N6O9P/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/h4-7,20,33H,8-15H2,1-3H3.
What are the key properties of (2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate?
(2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate has a molecular weight of 554.50 g/mol, XLogP of -1.47, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-oxopyrrolidin-1-yl) 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]propanoate is sourced from PubChem (CID 118423953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).