(2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate

C14H19N3O6 — CID 58629999

IUPAC(2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate
SMILESCC(C)C(=O)NCCNC(=O)CCC(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C14H19N3O6/c1-9(2)14(22)16-8-7-15-10(18)3-6-13(21)23-17-11(19)4-5-12(17)20/h4-5,9H,3,6-8H2,1-2H3,(H,15,18)(H,16,22)
InChIKeyRQPAAXILIBJNOH-UHFFFAOYSA-N
MW325.32 g/mol
LogP-0.96
Rot. Bonds8

About (2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate

(2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate (PubChem CID 58629999) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate
PubChem CID58629999
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name(2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate
SMILESCC(C)C(=O)NCCNC(=O)CCC(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C14H19N3O6/c1-9(2)14(22)16-8-7-15-10(18)3-6-13(21)23-17-11(19)4-5-12(17)20/h4-5,9H,3,6-8H2,1-2H3,(H,15,18)(H,16,22)
InChIKeyRQPAAXILIBJNOH-UHFFFAOYSA-N
XLogP-0.96
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dioxopyrrol-1-yl)oxy-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 58630004
[2-(2,5-Dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate
CID 89054837
4-[2-(2,5-Dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
CID 134298277
[(4-Amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 139935555
Tert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate
CID 160759223

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate (CID 58629999) is (2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate is CC(C)C(=O)NCCNC(=O)CCC(=O)ON1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate?
The InChIKey is RQPAAXILIBJNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-9(2)14(22)16-8-7-15-10(18)3-6-13(21)23-17-11(19)4-5-12(17)20/h4-5,9H,3,6-8H2,1-2H3,(H,15,18)(H,16,22).
What are the key properties of (2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate?
(2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate has a molecular weight of 325.32 g/mol, XLogP of -0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 58629999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).