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

C22H29N3O7 — CID 134437219

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate
SMILESCC(CC(C)C(=O)ON1C(=O)CCC1=O)NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C22H29N3O7/c1-13(22(31)32-25-19(28)9-10-20(25)29)11-14(2)23-21(30)16-5-3-15(4-6-16)12-24-17(26)7-8-18(24)27/h7-8,13-16H,3-6,9-12H2,1-2H3,(H,23,30)
InChIKeyZXVGXPPWMNNQNT-UHFFFAOYSA-N
MW447.49 g/mol
LogP0.86
Rot. Bonds8

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

(2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate (PubChem CID 134437219) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate
PubChem CID134437219
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate
SMILESCC(CC(C)C(=O)ON1C(=O)CCC1=O)NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C22H29N3O7/c1-13(22(31)32-25-19(28)9-10-20(25)29)11-14(2)23-21(30)16-5-3-15(4-6-16)12-24-17(26)7-8-18(24)27/h7-8,13-16H,3-6,9-12H2,1-2H3,(H,23,30)
InChIKeyZXVGXPPWMNNQNT-UHFFFAOYSA-N
XLogP0.86
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 50.86
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) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate (CID 134437219) is (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate is CC(CC(C)C(=O)ON1C(=O)CCC1=O)NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate?
The InChIKey is ZXVGXPPWMNNQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7/c1-13(22(31)32-25-19(28)9-10-20(25)29)11-14(2)23-21(30)16-5-3-15(4-6-16)12-24-17(26)7-8-18(24)27/h7-8,13-16H,3-6,9-12H2,1-2H3,(H,23,30).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate has a molecular weight of 447.49 g/mol, XLogP of 0.86, 8 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) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate is sourced from PubChem (CID 134437219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).