2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate

C25H41N3O9S3 — CID 145053829

About 2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate

2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate (PubChem CID 145053829) has the molecular formula C25H41N3O9S3 and a molecular weight of 623.82 g/mol. Its IUPAC name is 2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate
• PubChem CID: 145053829
• Molecular Formula: C25H41N3O9S3
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.20
• IUPAC Name: 2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate
• SMILES: CCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCC)c(=O)n(CCOC(=O)CCSC(C)C)c1=O
• InChI: InChI=1S/C25H41N3O9S3/c1-5-38-16-7-20(29)35-13-10-26-23(32)27(11-14-36-21(30)8-17-39-6-2)25(34)28(24(26)33)12-15-37-22(31)9-18-40-19(3)4/h19H,5-18H2,1-4H3
• InChIKey: COCGHZBVVHNOHR-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 144.90 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate?

The IUPAC name of 2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate (CID 145053829) is 2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate.

What is the SMILES notation for 2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate?

The canonical SMILES for 2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate is CCSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSCC)c(=O)n(CCOC(=O)CCSC(C)C)c1=O.

What is the InChIKey of 2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate?

The InChIKey is COCGHZBVVHNOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O9S3/c1-5-38-16-7-20(29)35-13-10-26-23(32)27(11-14-36-21(30)8-17-39-6-2)25(34)28(24(26)33)12-15-37-22(31)9-18-40-19(3)4/h19H,5-18H2,1-4H3.

What are the key properties of 2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate?

2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate has a molecular weight of 623.82 g/mol, XLogP of 1.62, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(3-ethylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-5-[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-ethylsulfanylpropanoate is sourced from PubChem (CID 145053829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).