(2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate

C18H21N3O7 — CID 59163130

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate
SMILESO=C(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)CCC1=O
InChIInChI=1S/C18H21N3O7/c22-13-5-6-14(23)20(13)10-11-1-3-12(4-2-11)18(27)19-9-17(26)28-21-15(24)7-8-16(21)25/h5-6,11-12H,1-4,7-10H2,(H,19,27)
InChIKeyMMSLCECHPKJLTJ-UHFFFAOYSA-N
MW391.38 g/mol
LogP-0.56
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate (PubChem CID 59163130) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate
PubChem CID59163130
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate
SMILESO=C(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)CCC1=O
InChIInChI=1S/C18H21N3O7/c22-13-5-6-14(23)20(13)10-11-1-3-12(4-2-11)18(27)19-9-17(26)28-21-15(24)7-8-16(21)25/h5-6,11-12H,1-4,7-10H2,(H,19,27)
InChIKeyMMSLCECHPKJLTJ-UHFFFAOYSA-N
XLogP-0.56
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate (CID 59163130) is (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate is O=C(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate?
The InChIKey is MMSLCECHPKJLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7/c22-13-5-6-14(23)20(13)10-11-1-3-12(4-2-11)18(27)19-9-17(26)28-21-15(24)7-8-16(21)25/h5-6,11-12H,1-4,7-10H2,(H,19,27).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate has a molecular weight of 391.38 g/mol, XLogP of -0.56, 6 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) 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]acetate is sourced from PubChem (CID 59163130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).