(2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C20H33N3O8 — CID 5017316

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H33N3O8/c1-19(2,3)29-17(27)21-12-8-7-9-13(22-18(28)30-20(4,5)6)16(26)31-23-14(24)10-11-15(23)25/h13H,7-12H2,1-6H3,(H,21,27)(H,22,28)
InChIKeyIQVLXQGNLCPZCL-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.18
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 5017316) has the molecular formula C20H33N3O8 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID5017316
Molecular FormulaC20H33N3O8
Molecular Weight443.50 g/mol
Exact Mass443.23
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H33N3O8/c1-19(2,3)29-17(27)21-12-8-7-9-13(22-18(28)30-20(4,5)6)16(26)31-23-14(24)10-11-15(23)25/h13H,7-12H2,1-6H3,(H,21,27)(H,22,28)
InChIKeyIQVLXQGNLCPZCL-UHFFFAOYSA-N
XLogP2.18
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 5017316) is (2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is IQVLXQGNLCPZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O8/c1-19(2,3)29-17(27)21-12-8-7-9-13(22-18(28)30-20(4,5)6)16(26)31-23-14(24)10-11-15(23)25/h13H,7-12H2,1-6H3,(H,21,27)(H,22,28).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 443.50 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 5017316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).