(2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate

C21H27N3O7 — CID 146215219

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate
SMILESO=C(CCCCCNC(=O)C1CCCC(N2C(=O)C=CC2=O)C1)ON1C(=O)CCC1=O
InChIInChI=1S/C21H27N3O7/c25-16-8-9-17(26)23(16)15-6-4-5-14(13-15)21(30)22-12-3-1-2-7-20(29)31-24-18(27)10-11-19(24)28/h8-9,14-15H,1-7,10-13H2,(H,22,30)
InChIKeyOELSCGMYYVYOQU-UHFFFAOYSA-N
MW433.46 g/mol
LogP0.75
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate (PubChem CID 146215219) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate
PubChem CID146215219
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate
SMILESO=C(CCCCCNC(=O)C1CCCC(N2C(=O)C=CC2=O)C1)ON1C(=O)CCC1=O
InChIInChI=1S/C21H27N3O7/c25-16-8-9-17(26)23(16)15-6-4-5-14(13-15)21(30)22-12-3-1-2-7-20(29)31-24-18(27)10-11-19(24)28/h8-9,14-15H,1-7,10-13H2,(H,22,30)
InChIKeyOELSCGMYYVYOQU-UHFFFAOYSA-N
XLogP0.75
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate (CID 146215219) is (2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate is O=C(CCCCCNC(=O)C1CCCC(N2C(=O)C=CC2=O)C1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate?
The InChIKey is OELSCGMYYVYOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7/c25-16-8-9-17(26)23(16)15-6-4-5-14(13-15)21(30)22-12-3-1-2-7-20(29)31-24-18(27)10-11-19(24)28/h8-9,14-15H,1-7,10-13H2,(H,22,30).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate has a molecular weight of 433.46 g/mol, XLogP of 0.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[3-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]amino]hexanoate is sourced from PubChem (CID 146215219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).