(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate

C22H29N3O10 — CID 78323332

IUPAC(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCCCCC(=O)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H29N3O10/c26-16(7-3-2-6-14-24-17(27)9-10-18(24)28)23-13-5-1-4-8-21(31)33-15-34-22(32)35-25-19(29)11-12-20(25)30/h9-10H,1-8,11-15H2,(H,23,26)
InChIKeyNLELOBZNJJUHTR-UHFFFAOYSA-N
MW495.49 g/mol
LogP0.87
Rot. Bonds15

About (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate (PubChem CID 78323332) has the molecular formula C22H29N3O10 and a molecular weight of 495.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
PubChem CID78323332
Molecular FormulaC22H29N3O10
Molecular Weight495.49 g/mol
Exact Mass495.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCCCCC(=O)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H29N3O10/c26-16(7-3-2-6-14-24-17(27)9-10-18(24)28)23-13-5-1-4-8-21(31)33-15-34-22(32)35-25-19(29)11-12-20(25)30/h9-10H,1-8,11-15H2,(H,23,26)
InChIKeyNLELOBZNJJUHTR-UHFFFAOYSA-N
XLogP0.87
TPSA165.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate (CID 78323332) is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate is O=C(CCCCCN1C(=O)C=CC1=O)NCCCCCC(=O)OCOC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
The InChIKey is NLELOBZNJJUHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O10/c26-16(7-3-2-6-14-24-17(27)9-10-18(24)28)23-13-5-1-4-8-21(31)33-15-34-22(32)35-25-19(29)11-12-20(25)30/h9-10H,1-8,11-15H2,(H,23,26).
What are the key properties of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate has a molecular weight of 495.49 g/mol, XLogP of 0.87, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate is sourced from PubChem (CID 78323332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).