3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid

C23H30N6O15 — CID 118680083

IUPAC3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESCOC(=O)CCn1c(=O)n(C)c(=O)n(CCC(=O)OCC(O)COC(=O)CCn2c(=O)[nH]c(=O)n(CCC(=O)O)c2=O)c1=O
InChIInChI=1S/C23H30N6O15/c1-25-20(38)28(9-4-15(33)42-2)23(41)29(21(25)39)10-6-17(35)44-12-13(30)11-43-16(34)5-8-27-19(37)24-18(36)26(22(27)40)7-3-14(31)32/h13,30H,3-12H2,1-2H3,(H,31,32)(H,24,36,37)
InChIKeyODAJPIMVMNUOLB-UHFFFAOYSA-N
MW630.52 g/mol
LogP-5.31
Rot. Bonds16

About 3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid

3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid (PubChem CID 118680083) has the molecular formula C23H30N6O15 and a molecular weight of 630.52 g/mol. Its IUPAC name is 3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
PubChem CID118680083
Molecular FormulaC23H30N6O15
Molecular Weight630.52 g/mol
Exact Mass630.18
IUPAC Name3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESCOC(=O)CCn1c(=O)n(C)c(=O)n(CCC(=O)OCC(O)COC(=O)CCn2c(=O)[nH]c(=O)n(CCC(=O)O)c2=O)c1=O
InChIInChI=1S/C23H30N6O15/c1-25-20(38)28(9-4-15(33)42-2)23(41)29(21(25)39)10-6-17(35)44-12-13(30)11-43-16(34)5-8-27-19(37)24-18(36)26(22(27)40)7-3-14(31)32/h13,30H,3-12H2,1-2H3,(H,31,32)(H,24,36,37)
InChIKeyODAJPIMVMNUOLB-UHFFFAOYSA-N
XLogP-5.31
TPSA279.29 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.52
LogP ≤ 5-5.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The IUPAC name of 3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid (CID 118680083) is 3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid is COC(=O)CCn1c(=O)n(C)c(=O)n(CCC(=O)OCC(O)COC(=O)CCn2c(=O)[nH]c(=O)n(CCC(=O)O)c2=O)c1=O.
What is the InChIKey of 3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The InChIKey is ODAJPIMVMNUOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O15/c1-25-20(38)28(9-4-15(33)42-2)23(41)29(21(25)39)10-6-17(35)44-12-13(30)11-43-16(34)5-8-27-19(37)24-18(36)26(22(27)40)7-3-14(31)32/h13,30H,3-12H2,1-2H3,(H,31,32)(H,24,36,37).
What are the key properties of 3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid has a molecular weight of 630.52 g/mol, XLogP of -5.31, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2-hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid is sourced from PubChem (CID 118680083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).