methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate

C26H44N2O9S — CID 162512920

About methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate

methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate (PubChem CID 162512920) has the molecular formula C26H44N2O9S and a molecular weight of 560.71 g/mol. Its IUPAC name is methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate
• PubChem CID: 162512920
• Molecular Formula: C26H44N2O9S
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.28
• IUPAC Name: methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate
• SMILES: COC(=O)CCC1(CC(=O)SCCNC(=O)CCNC(=O)[C@@H]2OC(C)(C)OCC2(C)C)OCC(C)(C)CO1
• InChI: InChI=1S/C26H44N2O9S/c1-23(2)15-35-26(36-16-23,10-8-19(30)33-7)14-20(31)38-13-12-27-18(29)9-11-28-22(32)21-24(3,4)17-34-25(5,6)37-21/h21H,8-17H2,1-7H3,(H,27,29)(H,28,32)/t21-/m0/s1
• InChIKey: GWXGZDHSOVFQOL-NRFANRHFSA-N
• XLogP: 2.16
• TPSA: 138.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate?

The IUPAC name of methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate (CID 162512920) is methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate.

What is the SMILES notation for methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate?

The canonical SMILES for methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate is COC(=O)CCC1(CC(=O)SCCNC(=O)CCNC(=O)[C@@H]2OC(C)(C)OCC2(C)C)OCC(C)(C)CO1.

What is the InChIKey of methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate?

The InChIKey is GWXGZDHSOVFQOL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H44N2O9S/c1-23(2)15-35-26(36-16-23,10-8-19(30)33-7)14-20(31)38-13-12-27-18(29)9-11-28-22(32)21-24(3,4)17-34-25(5,6)37-21/h21H,8-17H2,1-7H3,(H,27,29)(H,28,32)/t21-/m0/s1.

What are the key properties of methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate?

methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate has a molecular weight of 560.71 g/mol, XLogP of 2.16, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate is sourced from PubChem (CID 162512920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).