[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate

C18H26N2O8 — CID 90373615

IUPAC[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate
SMILESC=C(C)C(=O)NCCCCC(=O)OC(OC(=O)ON1C(=O)CCC1=O)C(C)C
InChIInChI=1S/C18H26N2O8/c1-11(2)16(24)19-10-6-5-7-15(23)26-17(12(3)4)27-18(25)28-20-13(21)8-9-14(20)22/h12,17H,1,5-10H2,2-4H3,(H,19,24)
InChIKeyXRUJFYDWUBTVID-UHFFFAOYSA-N
MW398.41 g/mol
LogP1.59
Rot. Bonds10

About [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate

[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate (PubChem CID 90373615) has the molecular formula C18H26N2O8 and a molecular weight of 398.41 g/mol. Its IUPAC name is [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate.

Molecular Properties

Compound Name[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate
PubChem CID90373615
Molecular FormulaC18H26N2O8
Molecular Weight398.41 g/mol
Exact Mass398.17
IUPAC Name[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate
SMILESC=C(C)C(=O)NCCCCC(=O)OC(OC(=O)ON1C(=O)CCC1=O)C(C)C
InChIInChI=1S/C18H26N2O8/c1-11(2)16(24)19-10-6-5-7-15(23)26-17(12(3)4)27-18(25)28-20-13(21)8-9-14(20)22/h12,17H,1,5-10H2,2-4H3,(H,19,24)
InChIKeyXRUJFYDWUBTVID-UHFFFAOYSA-N
XLogP1.59
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate?
The IUPAC name of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate (CID 90373615) is [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate.
What is the SMILES notation for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate?
The canonical SMILES for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate is C=C(C)C(=O)NCCCCC(=O)OC(OC(=O)ON1C(=O)CCC1=O)C(C)C.
What is the InChIKey of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate?
The InChIKey is XRUJFYDWUBTVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O8/c1-11(2)16(24)19-10-6-5-7-15(23)26-17(12(3)4)27-18(25)28-20-13(21)8-9-14(20)22/h12,17H,1,5-10H2,2-4H3,(H,19,24).
What are the key properties of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate?
[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate has a molecular weight of 398.41 g/mol, XLogP of 1.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2-methylprop-2-enoylamino)pentanoate is sourced from PubChem (CID 90373615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).