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

C31H48N6O15 — CID 138601776

About 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-3-oxopropyl]-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-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-(1-hydroxy-2-methylpropan-2-yl)oxy-3-oxopropyl]-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 138601776) has the molecular formula C31H48N6O15 and a molecular weight of 744.75 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-(1-hydroxy-2-methylpropan-2-yl)oxy-3-oxopropyl]-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

• Compound Name: 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-3-oxopropyl]-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
• PubChem CID: 138601776
• Molecular Formula: C31H48N6O15
• Molecular Weight: 744.75 g/mol
• Exact Mass: 744.32
• IUPAC Name: 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-3-oxopropyl]-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
• SMILES: CC(C)(O)Cn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCn2c(=O)n(CCC(=O)OC(C)(C)C)c(=O)n(CCC(=O)OC(C)(C)CO)c2=O)c1=O
• InChI: InChI=1S/C31H48N6O15/c1-29(2,3)51-21(41)9-12-33-23(43)32(24(44)34(25(33)45)13-10-22(42)52-31(6,7)19-39)11-8-20(40)50-17-15-36-26(46)35(14-16-38)27(47)37(28(36)48)18-30(4,5)49/h38-39,49H,8-19H2,1-7H3
• InChIKey: CPPHTQJMHXBMCI-UHFFFAOYSA-N
• XLogP: -3.51
• TPSA: 271.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.75
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

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-(1-hydroxy-2-methylpropan-2-yl)oxy-3-oxopropyl]-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-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-(1-hydroxy-2-methylpropan-2-yl)oxy-3-oxopropyl]-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 138601776) is 2-[3-(2-hydroxyethyl)-5-(2-hydroxy-2-methylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-3-oxopropyl]-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-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-(1-hydroxy-2-methylpropan-2-yl)oxy-3-oxopropyl]-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-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-(1-hydroxy-2-methylpropan-2-yl)oxy-3-oxopropyl]-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is CC(C)(O)Cn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCn2c(=O)n(CCC(=O)OC(C)(C)C)c(=O)n(CCC(=O)OC(C)(C)CO)c2=O)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-(1-hydroxy-2-methylpropan-2-yl)oxy-3-oxopropyl]-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?

The InChIKey is CPPHTQJMHXBMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N6O15/c1-29(2,3)51-21(41)9-12-33-23(43)32(24(44)34(25(33)45)13-10-22(42)52-31(6,7)19-39)11-8-20(40)50-17-15-36-26(46)35(14-16-38)27(47)37(28(36)48)18-30(4,5)49/h38-39,49H,8-19H2,1-7H3.

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-(1-hydroxy-2-methylpropan-2-yl)oxy-3-oxopropyl]-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-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-(1-hydroxy-2-methylpropan-2-yl)oxy-3-oxopropyl]-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 744.75 g/mol, XLogP of -3.51, 18 rotatable bonds, 3 hydrogen bond donors, and 21 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-(1-hydroxy-2-methylpropan-2-yl)oxy-3-oxopropyl]-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 138601776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).