(2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate

C17H25N3O6 — CID 23290647

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
SMILESC=CC(=O)NCCCCCC(=O)NCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H25N3O6/c1-2-13(21)18-11-5-3-4-7-14(22)19-12-6-8-17(25)26-20-15(23)9-10-16(20)24/h2H,1,3-12H2,(H,18,21)(H,19,22)
InChIKeyIIDVGMVIBALNIZ-UHFFFAOYSA-N
MW367.40 g/mol
LogP0.35
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate (PubChem CID 23290647) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
PubChem CID23290647
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
SMILESC=CC(=O)NCCCCCC(=O)NCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H25N3O6/c1-2-13(21)18-11-5-3-4-7-14(22)19-12-6-8-17(25)26-20-15(23)9-10-16(20)24/h2H,1,3-12H2,(H,18,21)(H,19,22)
InChIKeyIIDVGMVIBALNIZ-UHFFFAOYSA-N
XLogP0.35
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-Succinimidyl 6-(3-Maleimidopropionamido) Hexanoate
CID 4170355
N-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)prop-2-enamide
CID 2762590
(2,5-Dioxopyrrolidin-1-yl) 4-(prop-2-enoylamino)butanoate
CID 11161120
(2,5-Dioxopyrrolidin-1-yl) 6-(2-methylprop-2-enoylamino)hexanoate
CID 18671261
6-[N-(6-Maleimidocaproyl)]caproic acid nhs
CID 56650501
(2,5-Dioxopyrrolidin-1-yl) 8-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]octanoate
CID 87617279
(2,5-Dioxopyrrolidin-1-yl) 2-(prop-2-enoylamino)hexanoate
CID 88597832
(2,5-Dioxopyrrolidin-1-yl) 12-(prop-2-enoylamino)dodecanoate
CID 88624391
(2,5-Dioxopyrrolidin-1-yl) 6-[6-(2,5-dioxopyrrol-1-yl)hexylamino]hexanoate
CID 90047445
(2,5-Dioxopyrrolidin-1-yl) 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate;molecular hydrogen
CID 143747921
(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid
CID 146387476
(2-Oxopyrrolidin-1-yl) 6-(prop-2-enoylamino)hexanoate
CID 154985371

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate (CID 23290647) is (2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate is C=CC(=O)NCCCCCC(=O)NCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate?
The InChIKey is IIDVGMVIBALNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-2-13(21)18-11-5-3-4-7-14(22)19-12-6-8-17(25)26-20-15(23)9-10-16(20)24/h2H,1,3-12H2,(H,18,21)(H,19,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate has a molecular weight of 367.40 g/mol, XLogP of 0.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate is sourced from PubChem (CID 23290647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).