2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

C28H44N6O12 — CID 138601873

IUPAC2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCC(C)Cn1c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CC(C)(C)O)c2=O)c(=O)n(CCC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C28H44N6O12/c1-18(2)16-33-23(40)29(21(38)30(24(33)41)11-9-20(37)46-27(3,4)5)10-8-19(36)45-15-13-32-22(39)31(12-14-35)25(42)34(26(32)43)17-28(6,7)44/h18,35,44H,8-17H2,1-7H3
InChIKeyPOCRCPCQERTOGF-UHFFFAOYSA-N
MW656.69 g/mol
LogP-2.56
Rot. Bonds15

About 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 138601873) has the molecular formula C28H44N6O12 and a molecular weight of 656.69 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Name2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID138601873
Molecular FormulaC28H44N6O12
Molecular Weight656.69 g/mol
Exact Mass656.30
IUPAC Name2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCC(C)Cn1c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CC(C)(C)O)c2=O)c(=O)n(CCC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C28H44N6O12/c1-18(2)16-33-23(40)29(21(38)30(24(33)41)11-9-20(37)46-27(3,4)5)10-8-19(36)45-15-13-32-22(39)31(12-14-35)25(42)34(26(32)43)17-28(6,7)44/h18,35,44H,8-17H2,1-7H3
InChIKeyPOCRCPCQERTOGF-UHFFFAOYSA-N
XLogP-2.56
TPSA225.06 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.69
LogP ≤ 5-2.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-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 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 138601873) is 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is CC(C)Cn1c(=O)n(CCC(=O)OCCn2c(=O)n(CCO)c(=O)n(CC(C)(C)O)c2=O)c(=O)n(CCC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is POCRCPCQERTOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O12/c1-18(2)16-33-23(40)29(21(38)30(24(33)41)11-9-20(37)46-27(3,4)5)10-8-19(36)45-15-13-32-22(39)31(12-14-35)25(42)34(26(32)43)17-28(6,7)44/h18,35,44H,8-17H2,1-7H3.
What are the key properties of 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 656.69 g/mol, XLogP of -2.56, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-(2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 138601873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).