(2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate

C18H28N4O6 — CID 129148295

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate
SMILES[13CH3][13CH]([13CH3])N1CCCC1C(=O)[15NH][13CH2][13CH2][13C](=O)[15NH]CC[13C](=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H28N4O6/c1-12(2)21-11-3-4-13(21)18(27)20-9-7-14(23)19-10-8-17(26)28-22-15(24)5-6-16(22)25/h12-13H,3-11H2,1-2H3,(H,19,23)(H,20,27)/i1+1,2+1,7+1,9+1,12+1,14+1,17+1,19+1,20+1
InChIKeyUVLSTTVFVKYLMI-XNZKPKFASA-N
MW405.38 g/mol
LogP-0.52
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate (PubChem CID 129148295) has the molecular formula C18H28N4O6 and a molecular weight of 405.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate
PubChem CID129148295
Molecular FormulaC18H28N4O6
Molecular Weight405.38 g/mol
Exact Mass405.22
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate
SMILES[13CH3][13CH]([13CH3])N1CCCC1C(=O)[15NH][13CH2][13CH2][13C](=O)[15NH]CC[13C](=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H28N4O6/c1-12(2)21-11-3-4-13(21)18(27)20-9-7-14(23)19-10-8-17(26)28-22-15(24)5-6-16(22)25/h12-13H,3-11H2,1-2H3,(H,19,23)(H,20,27)/i1+1,2+1,7+1,9+1,12+1,14+1,17+1,19+1,20+1
InChIKeyUVLSTTVFVKYLMI-XNZKPKFASA-N
XLogP-0.52
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate
CID 118576572
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[1-(2,2-dimethyl(113C)propyl)(115N)azolidine-2-carbonyl]amino](1,2,3-13C3)propanoyl(15N)amino](1,2,3-13C3)propanoate
CID 129148317
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[1-[2,2-di((113C)methyl)(1,2,3-13C3)propyl](115N)azolidine-2-carbonyl]amino](113C)propanoyl(15N)amino](113C)propanoate
CID 129148300
(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[[1-(2-(113C)methyl(1,2,3-13C3)propyl)(2,3,4,5-13C4,115N)azolidine-2-carbonyl]amino]propanoylamino]propanoate
CID 129148477
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(1,2-13C2)ethyl(2,3,4,5-13C4)azolidin-1-yl)acetyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(1,2-13C2)ethyl(2,3,4,5-13C4,115N)azolidin-1-yl)acetyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(113C)ethyl(2,3,4,5-13C4)azolidin-1-yl)acetyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(113C)ethyl(2,3,4,5-13C4,115N)azolidin-1-yl)acetyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(113C)ethyl(2,3,4,5-13C4,115N)azolidin-1-yl)acetyl]amino]propanoylamino](113C)propanoate
CID 160797530
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(1,2-13C2)ethyl(115N)azolidin-1-yl)acetyl]amino]propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-ethyl(115N)azolidin-1-yl)acetyl](15N)amino](113C)propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-ethyl(115N)azolidin-1-yl)acetyl](15N)amino](113C)propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(213C)ethyl(115N)azolidin-1-yl)acetyl]amino]propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(1,2-13C2)ethylpyrrolidin-1-yl)acetyl]amino]propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-ethylpyrrolidin-1-yl)acetyl](15N)amino](1,2,3-13C3)propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-ethylpyrrolidin-1-yl)acetyl](15N)amino](113C)propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(213C)ethylpyrrolidin-1-yl)acetyl](15N)amino](113C)propanoyl(15N)amino](1,2,3-13C3)propanoate
CID 158481678
(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[[2-deuterio-1-(1-deuterio-2-(113C)methyl(1,2,3-13C3)propyl)(115N)azolidine-2-carbonyl]amino]propanoylamino]propanoate
CID 129148638
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino](313C)propanoate
CID 121340841
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate
CID 86291041
CID 89330987
CID 89330987
2-(2,6-dimethylpiperidin-1-yl)-N-(113C)methylacetamide;(2,5-dioxopyrrolidin-1-yl) acetate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[2,6-di((113C)methyl)(2,6-13C2,115N)azinan-1-yl]acetyl]amino]propanoate
CID 158005257
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,5,6-13C4)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,5,6-13C4,415N)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,6-13C3,1,4-15N2)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,5,6-13C3,415N)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate
CID 158941583

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate (CID 129148295) is (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate is [13CH3][13CH]([13CH3])N1CCCC1C(=O)[15NH][13CH2][13CH2][13C](=O)[15NH]CC[13C](=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate?
The InChIKey is UVLSTTVFVKYLMI-XNZKPKFASA-N. The full InChI is InChI=1S/C18H28N4O6/c1-12(2)21-11-3-4-13(21)18(27)20-9-7-14(23)19-10-8-17(26)28-22-15(24)5-6-16(22)25/h12-13H,3-11H2,1-2H3,(H,19,23)(H,20,27)/i1+1,2+1,7+1,9+1,12+1,14+1,17+1,19+1,20+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate has a molecular weight of 405.38 g/mol, XLogP of -0.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-(1,2,3-13C3)propan-2-ylpyrrolidine-2-carbonyl)(15N)amino](1,2,3-13C3)propanoyl(15N)amino](113C)propanoate is sourced from PubChem (CID 129148295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).