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

C21H27N3O7 — CID 142041620

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]pentanoate
SMILESO=C(CCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)CCC1=O
InChIInChI=1S/C21H27N3O7/c25-16-8-9-17(26)23(16)13-14-4-6-15(7-5-14)21(30)22-12-2-1-3-20(29)31-24-18(27)10-11-19(24)28/h8-9,14-15H,1-7,10-13H2,(H,22,30)
InChIKeyBNFYSOLQENMHQT-UHFFFAOYSA-N
MW433.46 g/mol
LogP0.61
Rot. Bonds9

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

(2,5-dioxopyrrolidin-1-yl) 5-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]pentanoate (PubChem CID 142041620) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]pentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]pentanoate
PubChem CID142041620
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]pentanoate
SMILESO=C(CCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)CCC1=O
InChIInChI=1S/C21H27N3O7/c25-16-8-9-17(26)23(16)13-14-4-6-15(7-5-14)21(30)22-12-2-1-3-20(29)31-24-18(27)10-11-19(24)28/h8-9,14-15H,1-7,10-13H2,(H,22,30)
InChIKeyBNFYSOLQENMHQT-UHFFFAOYSA-N
XLogP0.61
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 ≤ 50.61
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) 5-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]pentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]pentanoate (CID 142041620) is (2,5-dioxopyrrolidin-1-yl) 5-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]pentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]pentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]pentanoate is O=C(CCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]pentanoate?
The InChIKey is BNFYSOLQENMHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7/c25-16-8-9-17(26)23(16)13-14-4-6-15(7-5-14)21(30)22-12-2-1-3-20(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) 5-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]pentanoate?
(2,5-dioxopyrrolidin-1-yl) 5-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]pentanoate has a molecular weight of 433.46 g/mol, XLogP of 0.61, 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) 5-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]pentanoate is sourced from PubChem (CID 142041620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).