(2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate

C19H30N4O6 — CID 118576572

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate
SMILESCCC(C)N1CCCC1C(=O)NCCC(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H30N4O6/c1-3-13(2)22-12-4-5-14(22)19(28)21-10-8-15(24)20-11-9-18(27)29-23-16(25)6-7-17(23)26/h13-14H,3-12H2,1-2H3,(H,20,24)(H,21,28)
InChIKeyBVBLDORXVXPYLY-UHFFFAOYSA-N
MW410.47 g/mol
LogP-0.13
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate (PubChem CID 118576572) has the molecular formula C19H30N4O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate
PubChem CID118576572
Molecular FormulaC19H30N4O6
Molecular Weight410.47 g/mol
Exact Mass410.22
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate
SMILESCCC(C)N1CCCC1C(=O)NCCC(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H30N4O6/c1-3-13(2)22-12-4-5-14(22)19(28)21-10-8-15(24)20-11-9-18(27)29-23-16(25)6-7-17(23)26/h13-14H,3-12H2,1-2H3,(H,20,24)(H,21,28)
InChIKeyBVBLDORXVXPYLY-UHFFFAOYSA-N
XLogP-0.13
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(2,5-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-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](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate
CID 86291041
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino](313C)propanoate
CID 121340841
CID 89330987
CID 89330987
(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
(2,5-dioxopyrrolidin-1-yl) 3-[(1-methylpiperidin-3-yl)methoxycarbonylamino]propanoate
CID 59096569

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate (CID 118576572) is (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate is CCC(C)N1CCCC1C(=O)NCCC(=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate?
The InChIKey is BVBLDORXVXPYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O6/c1-3-13(2)22-12-4-5-14(22)19(28)21-10-8-15(24)20-11-9-18(27)29-23-16(25)6-7-17(23)26/h13-14H,3-12H2,1-2H3,(H,20,24)(H,21,28).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[3-[(1-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate has a molecular weight of 410.47 g/mol, XLogP of -0.13, 10 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-butan-2-ylpyrrolidine-2-carbonyl)amino]propanoylamino]propanoate is sourced from PubChem (CID 118576572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).