(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate

C24H31N3O10 — CID 78323659

IUPAC(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
SMILESO=C(CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C24H31N3O10/c28-18-9-10-19(29)26(18)14-16-5-7-17(8-6-16)23(33)25-13-3-1-2-4-22(32)35-15-36-24(34)37-27-20(30)11-12-21(27)31/h9-10,16-17H,1-8,11-15H2,(H,25,33)
InChIKeyVIJMYOROZVDDRC-UHFFFAOYSA-N
MW521.52 g/mol
LogP1.11
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate (PubChem CID 78323659) has the molecular formula C24H31N3O10 and a molecular weight of 521.52 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
PubChem CID78323659
Molecular FormulaC24H31N3O10
Molecular Weight521.52 g/mol
Exact Mass521.20
IUPAC Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
SMILESO=C(CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C24H31N3O10/c28-18-9-10-19(29)26(18)14-16-5-7-17(8-6-16)23(33)25-13-3-1-2-4-22(32)35-15-36-24(34)37-27-20(30)11-12-21(27)31/h9-10,16-17H,1-8,11-15H2,(H,25,33)
InChIKeyVIJMYOROZVDDRC-UHFFFAOYSA-N
XLogP1.11
TPSA165.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 51.11
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-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate (CID 78323659) is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate is O=C(CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)OCOC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate?
The InChIKey is VIJMYOROZVDDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O10/c28-18-9-10-19(29)26(18)14-16-5-7-17(8-6-16)23(33)25-13-3-1-2-4-22(32)35-15-36-24(34)37-27-20(30)11-12-21(27)31/h9-10,16-17H,1-8,11-15H2,(H,25,33).
What are the key properties of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate has a molecular weight of 521.52 g/mol, XLogP of 1.11, 12 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-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate is sourced from PubChem (CID 78323659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).