(2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate

C19H27N3O6 — CID 89097905

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate
SMILESC=CN(CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C
InChIInChI=1S/C19H27N3O6/c1-3-8-16(24)21(4-2)14-12-15(23)20-13-7-5-6-9-19(27)28-22-17(25)10-11-18(22)26/h3-4,8H,2,5-7,9-14H2,1H3,(H,20,23)/b8-3-
InChIKeyOJNWYBJXRIGWTQ-BAQGIRSFSA-N
MW393.44 g/mol
LogP1.21
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate (PubChem CID 89097905) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate
PubChem CID89097905
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate
SMILESC=CN(CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C
InChIInChI=1S/C19H27N3O6/c1-3-8-16(24)21(4-2)14-12-15(23)20-13-7-5-6-9-19(27)28-22-17(25)10-11-18(22)26/h3-4,8H,2,5-7,9-14H2,1H3,(H,20,23)/b8-3-
InChIKeyOJNWYBJXRIGWTQ-BAQGIRSFSA-N
XLogP1.21
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate (CID 89097905) is (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate is C=CN(CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate?
The InChIKey is OJNWYBJXRIGWTQ-BAQGIRSFSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-3-8-16(24)21(4-2)14-12-15(23)20-13-7-5-6-9-19(27)28-22-17(25)10-11-18(22)26/h3-4,8H,2,5-7,9-14H2,1H3,(H,20,23)/b8-3-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate has a molecular weight of 393.44 g/mol, XLogP of 1.21, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(Z)-but-2-enoyl]-ethenylamino]propanoylamino]hexanoate is sourced from PubChem (CID 89097905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).