methyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

C28H42N6O14 — CID 129086606

IUPACmethyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCCCCOC(=O)CCn1c(=O)n(CCC(=O)OC)c(=O)n(CCC(=O)OCCn2c(=O)n(CCCO)c(=O)n(CCOC)c2=O)c1=O
InChIInChI=1S/C28H42N6O14/c1-4-5-17-47-21(37)8-12-31-25(41)30(11-7-20(36)46-3)26(42)32(27(31)43)13-9-22(38)48-19-15-34-24(40)29(10-6-16-35)23(39)33(28(34)44)14-18-45-2/h35H,4-19H2,1-3H3
InChIKeyDXOPUGPCGLFXHG-UHFFFAOYSA-N
MW686.67 g/mol
LogP-3.38
Rot. Bonds21

About methyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

methyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 129086606) has the molecular formula C28H42N6O14 and a molecular weight of 686.67 g/mol. Its IUPAC name is methyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID129086606
Molecular FormulaC28H42N6O14
Molecular Weight686.67 g/mol
Exact Mass686.28
IUPAC Namemethyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCCCCOC(=O)CCn1c(=O)n(CCC(=O)OC)c(=O)n(CCC(=O)OCCn2c(=O)n(CCCO)c(=O)n(CCOC)c2=O)c1=O
InChIInChI=1S/C28H42N6O14/c1-4-5-17-47-21(37)8-12-31-25(41)30(11-7-20(36)46-3)26(42)32(27(31)43)13-9-22(38)48-19-15-34-24(40)29(10-6-16-35)23(39)33(28(34)44)14-18-45-2/h35H,4-19H2,1-3H3
InChIKeyDXOPUGPCGLFXHG-UHFFFAOYSA-N
XLogP-3.38
TPSA240.36 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.67
LogP ≤ 5-3.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-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-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of methyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 129086606) is methyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is CCCCOC(=O)CCn1c(=O)n(CCC(=O)OC)c(=O)n(CCC(=O)OCCn2c(=O)n(CCCO)c(=O)n(CCOC)c2=O)c1=O.
What is the InChIKey of methyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is DXOPUGPCGLFXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O14/c1-4-5-17-47-21(37)8-12-31-25(41)30(11-7-20(36)46-3)26(42)32(27(31)43)13-9-22(38)48-19-15-34-24(40)29(10-6-16-35)23(39)33(28(34)44)14-18-45-2/h35H,4-19H2,1-3H3.
What are the key properties of methyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
methyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 686.67 g/mol, XLogP of -3.38, 21 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-butoxy-3-oxopropyl)-5-[3-[2-[3-(3-hydroxypropyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 129086606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).