(2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate

C21H31N3O8 — CID 162756028

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate
SMILESCC(C)(CNC(O)CCN1C(=O)C=CC1=O)COCC(C)(C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H31N3O8/c1-20(2,11-22-14(25)9-10-23-15(26)5-6-16(23)27)12-31-13-21(3,4)19(30)32-24-17(28)7-8-18(24)29/h5-6,14,22,25H,7-13H2,1-4H3
InChIKeyCRGKDPUDQBEIOE-UHFFFAOYSA-N
MW453.49 g/mol
LogP-0.11
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate

(2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate (PubChem CID 162756028) has the molecular formula C21H31N3O8 and a molecular weight of 453.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate
PubChem CID162756028
Molecular FormulaC21H31N3O8
Molecular Weight453.49 g/mol
Exact Mass453.21
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate
SMILESCC(C)(CNC(O)CCN1C(=O)C=CC1=O)COCC(C)(C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H31N3O8/c1-20(2,11-22-14(25)9-10-23-15(26)5-6-16(23)27)12-31-13-21(3,4)19(30)32-24-17(28)7-8-18(24)29/h5-6,14,22,25H,7-13H2,1-4H3
InChIKeyCRGKDPUDQBEIOE-UHFFFAOYSA-N
XLogP-0.11
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate
CID 162756571
(2,5-dioxopyrrolidin-1-yl) 3-[4-(2,5-dioxopyrrol-1-yl)-2-methylbutan-2-yl]oxy-2,2-dimethylpropanoate
CID 134213114
(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate
CID 130281915
(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 129395620
(2,5-dioxopyrrolidin-1-yl) 2,2,4-trimethylpentanoate
CID 129106442
1-[3-hydroxy-3-(propylamino)propyl]pyrrole-2,5-dione
CID 121263271
1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate
CID 144736423
(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate;1-[2-(2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione
CID 159972941
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate
CID 77078335
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170899516
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078334
3-(2,5-dioxopyrrol-1-yl)-N-[3-[3-[3-[3-[3-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]propanamide
CID 170280768

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate (CID 162756028) is (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate is CC(C)(CNC(O)CCN1C(=O)C=CC1=O)COCC(C)(C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate?
The InChIKey is CRGKDPUDQBEIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O8/c1-20(2,11-22-14(25)9-10-23-15(26)5-6-16(23)27)12-31-13-21(3,4)19(30)32-24-17(28)7-8-18(24)29/h5-6,14,22,25H,7-13H2,1-4H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate has a molecular weight of 453.49 g/mol, XLogP of -0.11, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-(2,5-dioxopyrrol-1-yl)-1-hydroxypropyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 162756028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).