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

C28H40N4O11 — CID 78323333

IUPAC(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate
SMILESO=C(CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O)NCCCCCC(=O)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C28H40N4O11/c33-21(10-4-1-7-17-29-22(34)11-5-3-9-19-31-23(35)13-14-24(31)36)30-18-8-2-6-12-27(39)41-20-42-28(40)43-32-25(37)15-16-26(32)38/h13-14H,1-12,15-20H2,(H,29,34)(H,30,33)
InChIKeyUJRSZVQEBOBZDJ-UHFFFAOYSA-N
MW608.65 g/mol
LogP1.54
Rot. Bonds21

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

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate (PubChem CID 78323333) has the molecular formula C28H40N4O11 and a molecular weight of 608.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate
PubChem CID78323333
Molecular FormulaC28H40N4O11
Molecular Weight608.65 g/mol
Exact Mass608.27
IUPAC Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate
SMILESO=C(CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O)NCCCCCC(=O)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C28H40N4O11/c33-21(10-4-1-7-17-29-22(34)11-5-3-9-19-31-23(35)13-14-24(31)36)30-18-8-2-6-12-27(39)41-20-42-28(40)43-32-25(37)15-16-26(32)38/h13-14H,1-12,15-20H2,(H,29,34)(H,30,33)
InChIKeyUJRSZVQEBOBZDJ-UHFFFAOYSA-N
XLogP1.54
TPSA194.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate (CID 78323333) is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate is O=C(CCCCCNC(=O)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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate?
The InChIKey is UJRSZVQEBOBZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O11/c33-21(10-4-1-7-17-29-22(34)11-5-3-9-19-31-23(35)13-14-24(31)36)30-18-8-2-6-12-27(39)41-20-42-28(40)43-32-25(37)15-16-26(32)38/h13-14H,1-12,15-20H2,(H,29,34)(H,30,33).
What are the key properties of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate has a molecular weight of 608.65 g/mol, XLogP of 1.54, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate is sourced from PubChem (CID 78323333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).