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

C23H31N3O10 — CID 90373622

IUPAC1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
SMILESCC(OC(=O)CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H31N3O10/c1-16(35-23(33)36-26-20(30)12-13-21(26)31)34-22(32)9-5-2-6-14-24-17(27)8-4-3-7-15-25-18(28)10-11-19(25)29/h10-11,16H,2-9,12-15H2,1H3,(H,24,27)
InChIKeyWJVDYNRUAQPVPL-UHFFFAOYSA-N
MW509.51 g/mol
LogP1.25
Rot. Bonds15

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

1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate (PubChem CID 90373622) has the molecular formula C23H31N3O10 and a molecular weight of 509.51 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
PubChem CID90373622
Molecular FormulaC23H31N3O10
Molecular Weight509.51 g/mol
Exact Mass509.20
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
SMILESCC(OC(=O)CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H31N3O10/c1-16(35-23(33)36-26-20(30)12-13-21(26)31)34-22(32)9-5-2-6-14-24-17(27)8-4-3-7-15-25-18(28)10-11-19(25)29/h10-11,16H,2-9,12-15H2,1H3,(H,24,27)
InChIKeyWJVDYNRUAQPVPL-UHFFFAOYSA-N
XLogP1.25
TPSA165.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 51.25
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 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate (CID 90373622) is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate is CC(OC(=O)CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
The InChIKey is WJVDYNRUAQPVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O10/c1-16(35-23(33)36-26-20(30)12-13-21(26)31)34-22(32)9-5-2-6-14-24-17(27)8-4-3-7-15-25-18(28)10-11-19(25)29/h10-11,16H,2-9,12-15H2,1H3,(H,24,27).
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate has a molecular weight of 509.51 g/mol, XLogP of 1.25, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate is sourced from PubChem (CID 90373622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).