(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate

C17H20N4O8 — CID 88897196

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate
SMILESO=C(CCNC(=O)CCN1C(=O)C=CC1=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H20N4O8/c22-11(19-9-6-17(28)29-21-15(26)3-4-16(21)27)5-8-18-12(23)7-10-20-13(24)1-2-14(20)25/h1-2H,3-10H2,(H,18,23)(H,19,22)
InChIKeyCQGNOPMYTCZEEE-UHFFFAOYSA-N
MW408.37 g/mol
LogP-2.08
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate (PubChem CID 88897196) has the molecular formula C17H20N4O8 and a molecular weight of 408.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate
PubChem CID88897196
Molecular FormulaC17H20N4O8
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate
SMILESO=C(CCNC(=O)CCN1C(=O)C=CC1=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H20N4O8/c22-11(19-9-6-17(28)29-21-15(26)3-4-16(21)27)5-8-18-12(23)7-10-20-13(24)1-2-14(20)25/h1-2H,3-10H2,(H,18,23)(H,19,22)
InChIKeyCQGNOPMYTCZEEE-UHFFFAOYSA-N
XLogP-2.08
TPSA159.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,5-dioxopyrrolidin-1-yl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoate
CID 4620597
N-Succinimidyl 6-(3-Maleimidopropionamido) Hexanoate
CID 4170355
Poly(oxy-1,2-ethanediyl), I+/--[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-I-[3-[[3-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl]amino]propoxy]-
CID 90324115
2,5-Dioxopyrrolidin-1-yl N-acryloyl-beta-alaninate
CID 15576771
(2,5-Dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate
CID 23166843
N-[4-(2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 57552398
Mal-GGG-Bal-NHS ester
CID 57945503
(2,5-Dioxopyrrolidin-1-yl) 3-(1-oxido-2,5-dioxopyrrol-1-ium-1-yl)propanoate
CID 88195469
LC-Smph
CID 88583227
2,5-Dioxopyrrolidin-1-yl 3-(3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido)propanoate
CID 88917925
(2,5-Dioxopyrrol-1-yl) 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 88959503
(2,5-Dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 89369343

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate (CID 88897196) is (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate is O=C(CCNC(=O)CCN1C(=O)C=CC1=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate?
The InChIKey is CQGNOPMYTCZEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O8/c22-11(19-9-6-17(28)29-21-15(26)3-4-16(21)27)5-8-18-12(23)7-10-20-13(24)1-2-14(20)25/h1-2H,3-10H2,(H,18,23)(H,19,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]propanoate has a molecular weight of 408.37 g/mol, XLogP of -2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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)propanoylamino]propanoylamino]propanoate is sourced from PubChem (CID 88897196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).