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

C25H35N3O10 — CID 90373490

IUPAC1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
SMILESCCCC(OC(=O)CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C25H35N3O10/c1-2-9-24(37-25(35)38-28-21(32)14-15-22(28)33)36-23(34)11-6-3-7-16-26-18(29)10-5-4-8-17-27-19(30)12-13-20(27)31/h12-13,24H,2-11,14-17H2,1H3,(H,26,29)
InChIKeyOXRSDTXZFIJRGU-UHFFFAOYSA-N
MW537.57 g/mol
LogP2.04
Rot. Bonds17

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

1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate (PubChem CID 90373490) has the molecular formula C25H35N3O10 and a molecular weight of 537.57 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
PubChem CID90373490
Molecular FormulaC25H35N3O10
Molecular Weight537.57 g/mol
Exact Mass537.23
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
SMILESCCCC(OC(=O)CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C25H35N3O10/c1-2-9-24(37-25(35)38-28-21(32)14-15-22(28)33)36-23(34)11-6-3-7-16-26-18(29)10-5-4-8-17-27-19(30)12-13-20(27)31/h12-13,24H,2-11,14-17H2,1H3,(H,26,29)
InChIKeyOXRSDTXZFIJRGU-UHFFFAOYSA-N
XLogP2.04
TPSA165.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 52.04
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)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate (CID 90373490) is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate is CCCC(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)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
The InChIKey is OXRSDTXZFIJRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O10/c1-2-9-24(37-25(35)38-28-21(32)14-15-22(28)33)36-23(34)11-6-3-7-16-26-18(29)10-5-4-8-17-27-19(30)12-13-20(27)31/h12-13,24H,2-11,14-17H2,1H3,(H,26,29).
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate has a molecular weight of 537.57 g/mol, XLogP of 2.04, 17 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)oxycarbonyloxybutyl 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate is sourced from PubChem (CID 90373490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).