(2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate

C28H45N2O7P — CID 166844335

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate
SMILESCC(C)N(C(C)C)P(OCCC(C)(C)OCCC(C)(C)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIInChI=1S/C28H45N2O7P/c1-21(2)30(22(3)4)38(36-20-23-12-10-9-11-13-23)35-19-17-28(7,8)34-18-16-27(5,6)26(33)37-29-24(31)14-15-25(29)32/h9-13,21-22H,14-20H2,1-8H3
InChIKeyAFBALOVAVSTDOQ-UHFFFAOYSA-N
MW552.65 g/mol
LogP5.77
Rot. Bonds16

About (2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate (PubChem CID 166844335) has the molecular formula C28H45N2O7P and a molecular weight of 552.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate
PubChem CID166844335
Molecular FormulaC28H45N2O7P
Molecular Weight552.65 g/mol
Exact Mass552.30
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate
SMILESCC(C)N(C(C)C)P(OCCC(C)(C)OCCC(C)(C)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIInChI=1S/C28H45N2O7P/c1-21(2)30(22(3)4)38(36-20-23-12-10-9-11-13-23)35-19-17-28(7,8)34-18-16-27(5,6)26(33)37-29-24(31)14-15-25(29)32/h9-13,21-22H,14-20H2,1-8H3
InChIKeyAFBALOVAVSTDOQ-UHFFFAOYSA-N
XLogP5.77
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate
CID 167685003
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoate
CID 129142210
(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-4-methylpentanoate
CID 175628506
(2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate
CID 122360016
(2,5-dioxopyrrolidin-1-yl) 2,2,4-trimethylpentanoate
CID 129106442
(2,5-dioxopyrrolidin-1-yl) 2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyacetate
CID 88903484
1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate
CID 144603345
(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-4-oxobutan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-3-methylbutanoate
CID 121265065
(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate
CID 2775787
1-O-(2,5-dioxopyrrolidin-1-yl) 7-O-[3-[3-[7-(2,5-dioxopyrrolidin-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate
CID 138640769
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]butan-2-yl]oxybutanoate
CID 134221525
tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate
CID 10256873

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate (CID 166844335) is (2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate is CC(C)N(C(C)C)P(OCCC(C)(C)OCCC(C)(C)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate?
The InChIKey is AFBALOVAVSTDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N2O7P/c1-21(2)30(22(3)4)38(36-20-23-12-10-9-11-13-23)35-19-17-28(7,8)34-18-16-27(5,6)26(33)37-29-24(31)14-15-25(29)32/h9-13,21-22H,14-20H2,1-8H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate has a molecular weight of 552.65 g/mol, XLogP of 5.77, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate is sourced from PubChem (CID 166844335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).