2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C29H37N5O12 — CID 58986530

IUPAC2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)OCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCCCCN2C(=O)C=CC2=O)c1=O
InChIInChI=1S/C29H37N5O12/c35-18-15-32-27(42)33(16-19-45-25(40)7-3-1-5-13-30-21(36)9-10-22(30)37)29(44)34(28(32)43)17-20-46-26(41)8-4-2-6-14-31-23(38)11-12-24(31)39/h9-12,35H,1-8,13-20H2
InChIKeyHIKUFFIPDPTTNQ-UHFFFAOYSA-N
MW647.64 g/mol
LogP-1.78
Rot. Bonds20

About 2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 58986530) has the molecular formula C29H37N5O12 and a molecular weight of 647.64 g/mol. Its IUPAC name is 2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID58986530
Molecular FormulaC29H37N5O12
Molecular Weight647.64 g/mol
Exact Mass647.24
IUPAC Name2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)OCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCCCCN2C(=O)C=CC2=O)c1=O
InChIInChI=1S/C29H37N5O12/c35-18-15-32-27(42)33(16-19-45-25(40)7-3-1-5-13-30-21(36)9-10-22(30)37)29(44)34(28(32)43)17-20-46-26(41)8-4-2-6-14-31-23(38)11-12-24(31)39/h9-12,35H,1-8,13-20H2
InChIKeyHIKUFFIPDPTTNQ-UHFFFAOYSA-N
XLogP-1.78
TPSA213.59 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.64
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dioxopyrrol-1-yl)ethyl 6-hydroxyhexanoate
CID 122577668
4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22084354
2-[3,5-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2-oxopyrrolidin-1-yl)hexanoate
CID 123671360
2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane
CID 159484144
2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
CID 58986528
4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid
CID 138623609
pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69338003
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 131972202
1-(10-hydroxydecyl)pyrrole-2,5-dione
CID 68660027
5-(2,5-dioxopyrrol-1-yl)pentanehydrazide;hydrochloride
CID 91667264
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 58986530) is 2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is O=C(CCCCCN1C(=O)C=CC1=O)OCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCCCCN2C(=O)C=CC2=O)c1=O.
What is the InChIKey of 2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is HIKUFFIPDPTTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O12/c35-18-15-32-27(42)33(16-19-45-25(40)7-3-1-5-13-30-21(36)9-10-22(30)37)29(44)34(28(32)43)17-20-46-26(41)8-4-2-6-14-31-23(38)11-12-24(31)39/h9-12,35H,1-8,13-20H2.
What are the key properties of 2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 647.64 g/mol, XLogP of -1.78, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 58986530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).