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

C25H35N3O10 — CID 90373673

IUPAC[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
SMILESCC(C)C(OC(=O)CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C25H35N3O10/c1-17(2)24(37-25(35)38-28-21(32)13-14-22(28)33)36-23(34)10-6-3-7-15-26-18(29)9-5-4-8-16-27-19(30)11-12-20(27)31/h11-12,17,24H,3-10,13-16H2,1-2H3,(H,26,29)
InChIKeyPLOZWLJYPKAWJA-UHFFFAOYSA-N
MW537.57 g/mol
LogP1.89
Rot. Bonds16

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

[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate (PubChem CID 90373673) has the molecular formula C25H35N3O10 and a molecular weight of 537.57 g/mol. Its IUPAC name is [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate.

Molecular Properties

Compound Name[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
PubChem CID90373673
Molecular FormulaC25H35N3O10
Molecular Weight537.57 g/mol
Exact Mass537.23
IUPAC Name[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
SMILESCC(C)C(OC(=O)CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C25H35N3O10/c1-17(2)24(37-25(35)38-28-21(32)13-14-22(28)33)36-23(34)10-6-3-7-15-26-18(29)9-5-4-8-16-27-19(30)11-12-20(27)31/h11-12,17,24H,3-10,13-16H2,1-2H3,(H,26,29)
InChIKeyPLOZWLJYPKAWJA-UHFFFAOYSA-N
XLogP1.89
TPSA165.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 51.89
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)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
The IUPAC name of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate (CID 90373673) is [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate.
What is the SMILES notation for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
The canonical SMILES for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate is CC(C)C(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)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
The InChIKey is PLOZWLJYPKAWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O10/c1-17(2)24(37-25(35)38-28-21(32)13-14-22(28)33)36-23(34)10-6-3-7-15-26-18(29)9-5-4-8-16-27-19(30)11-12-20(27)31/h11-12,17,24H,3-10,13-16H2,1-2H3,(H,26,29).
What are the key properties of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate?
[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate has a molecular weight of 537.57 g/mol, XLogP of 1.89, 16 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)oxycarbonyloxy-2-methylpropyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate is sourced from PubChem (CID 90373673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).