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

C26H38N6O15 — CID 131972206

IUPACmethyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCn2c(=O)n(CCC(=O)OC)c(=O)n(CCC(=O)OCC(C)O)c2=O)c1=O
InChIInChI=1S/C26H38N6O15/c1-17(34)16-47-20(37)6-9-29-22(39)27(7-4-18(35)45-3)21(38)28(23(29)40)8-5-19(36)46-15-12-32-25(42)30(10-13-33)24(41)31(26(32)43)11-14-44-2/h17,33-34H,4-16H2,1-3H3
InChIKeyBTCHCSRZJGJBIX-UHFFFAOYSA-N
MW674.62 g/mol
LogP-5.19
Rot. Bonds19

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

methyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 131972206) has the molecular formula C26H38N6O15 and a molecular weight of 674.62 g/mol. Its IUPAC name is methyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID131972206
Molecular FormulaC26H38N6O15
Molecular Weight674.62 g/mol
Exact Mass674.24
IUPAC Namemethyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCn2c(=O)n(CCC(=O)OC)c(=O)n(CCC(=O)OCC(C)O)c2=O)c1=O
InChIInChI=1S/C26H38N6O15/c1-17(34)16-47-20(37)6-9-29-22(39)27(7-4-18(35)45-3)21(38)28(23(29)40)8-5-19(36)46-15-12-32-25(42)30(10-13-33)24(41)31(26(32)43)11-14-44-2/h17,33-34H,4-16H2,1-3H3
InChIKeyBTCHCSRZJGJBIX-UHFFFAOYSA-N
XLogP-5.19
TPSA260.59 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.62
LogP ≤ 5-5.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-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-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 131972206) is methyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is COCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCn2c(=O)n(CCC(=O)OC)c(=O)n(CCC(=O)OCC(C)O)c2=O)c1=O.
What is the InChIKey of methyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is BTCHCSRZJGJBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O15/c1-17(34)16-47-20(37)6-9-29-22(39)27(7-4-18(35)45-3)21(38)28(23(29)40)8-5-19(36)46-15-12-32-25(42)30(10-13-33)24(41)31(26(32)43)11-14-44-2/h17,33-34H,4-16H2,1-3H3.
What are the key properties of methyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
methyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 674.62 g/mol, XLogP of -5.19, 19 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-[3-(2-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 131972206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).