3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid

C28H41N3O11 — CID 167130763

IUPAC3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)N(CCCC(=O)OCC2CCC3OC3C2)C(=O)N(CCCC(=O)OCC2CCC3OC3C2)C1O
InChIInChI=1S/C28H41N3O11/c32-23(33)9-12-31-27(37)29(10-1-3-24(34)39-15-17-5-7-19-21(13-17)41-19)26(36)30(28(31)38)11-2-4-25(35)40-16-18-6-8-20-22(14-18)42-20/h17-22,27,37H,1-16H2,(H,32,33)
InChIKeyPKGWJDRRFLDFCA-UHFFFAOYSA-N
MW595.65 g/mol
LogP1.68
Rot. Bonds15

About 3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid

3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid (PubChem CID 167130763) has the molecular formula C28H41N3O11 and a molecular weight of 595.65 g/mol. Its IUPAC name is 3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid
PubChem CID167130763
Molecular FormulaC28H41N3O11
Molecular Weight595.65 g/mol
Exact Mass595.27
IUPAC Name3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)N(CCCC(=O)OCC2CCC3OC3C2)C(=O)N(CCCC(=O)OCC2CCC3OC3C2)C1O
InChIInChI=1S/C28H41N3O11/c32-23(33)9-12-31-27(37)29(10-1-3-24(34)39-15-17-5-7-19-21(13-17)41-19)26(36)30(28(31)38)11-2-4-25(35)40-16-18-6-8-20-22(14-18)42-20/h17-22,27,37H,1-16H2,(H,32,33)
InChIKeyPKGWJDRRFLDFCA-UHFFFAOYSA-N
XLogP1.68
TPSA179.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid?
The IUPAC name of 3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid (CID 167130763) is 3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid?
The canonical SMILES for 3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid is O=C(O)CCN1C(=O)N(CCCC(=O)OCC2CCC3OC3C2)C(=O)N(CCCC(=O)OCC2CCC3OC3C2)C1O.
What is the InChIKey of 3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid?
The InChIKey is PKGWJDRRFLDFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O11/c32-23(33)9-12-31-27(37)29(10-1-3-24(34)39-15-17-5-7-19-21(13-17)41-19)26(36)30(28(31)38)11-2-4-25(35)40-16-18-6-8-20-22(14-18)42-20/h17-22,27,37H,1-16H2,(H,32,33).
What are the key properties of 3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid?
3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid has a molecular weight of 595.65 g/mol, XLogP of 1.68, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid is sourced from PubChem (CID 167130763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).