methyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate

C24H34N6O13 — CID 153485197

IUPACmethyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate
SMILESCCCn1c(=O)n(CCC(=O)OC)c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC(C)=O)c2=O)c1=O
InChIInChI=1S/C24H34N6O13/c1-4-7-25-19(35)26(8-5-17(33)41-3)21(37)27(20(25)36)9-6-18(34)43-15-12-30-23(39)28(10-13-31)22(38)29(24(30)40)11-14-42-16(2)32/h31H,4-15H2,1-3H3
InChIKeyIZJOTGIGUPPPJE-UHFFFAOYSA-N
MW614.57 g/mol
LogP-4.18
Rot. Bonds16

About methyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate

methyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate (PubChem CID 153485197) has the molecular formula C24H34N6O13 and a molecular weight of 614.57 g/mol. Its IUPAC name is methyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate
PubChem CID153485197
Molecular FormulaC24H34N6O13
Molecular Weight614.57 g/mol
Exact Mass614.22
IUPAC Namemethyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate
SMILESCCCn1c(=O)n(CCC(=O)OC)c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC(C)=O)c2=O)c1=O
InChIInChI=1S/C24H34N6O13/c1-4-7-25-19(35)26(8-5-17(33)41-3)21(37)27(20(25)36)9-6-18(34)43-15-12-30-23(39)28(10-13-31)22(38)29(24(30)40)11-14-42-16(2)32/h31H,4-15H2,1-3H3
InChIKeyIZJOTGIGUPPPJE-UHFFFAOYSA-N
XLogP-4.18
TPSA231.13 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.57
LogP ≤ 5-4.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate (CID 153485197) is methyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate is CCCn1c(=O)n(CCC(=O)OC)c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CCOC(C)=O)c2=O)c1=O.
What is the InChIKey of methyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is IZJOTGIGUPPPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O13/c1-4-7-25-19(35)26(8-5-17(33)41-3)21(37)27(20(25)36)9-6-18(34)43-15-12-30-23(39)28(10-13-31)22(38)29(24(30)40)11-14-42-16(2)32/h31H,4-15H2,1-3H3.
What are the key properties of methyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate?
methyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 614.57 g/mol, XLogP of -4.18, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-[2-[3-(2-acetyloxyethyl)-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 153485197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).