S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate

C26H50N2O7SSi — CID 164888882

About S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate

S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate (PubChem CID 164888882) has the molecular formula C26H50N2O7SSi and a molecular weight of 562.85 g/mol. Its IUPAC name is S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate.

Molecular Properties

• Compound Name: S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
• PubChem CID: 164888882
• Molecular Formula: C26H50N2O7SSi
• Molecular Weight: 562.85 g/mol
• Exact Mass: 562.31
• IUPAC Name: S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
• SMILES: C[C@H](C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OC(C)(C)OCC1(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H50N2O7SSi/c1-18(35-37(9,10)24(2,3)4)15-19(29)16-21(31)36-14-13-27-20(30)11-12-28-23(32)22-25(5,6)17-33-26(7,8)34-22/h18-19,22,29H,11-17H2,1-10H3,(H,27,30)(H,28,32)/t18-,19+,22+/m1/s1
• InChIKey: KUUHXTGJFSCOPE-DXIQSLLYSA-N
• XLogP: 3.60
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.85
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate?

The IUPAC name of S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate (CID 164888882) is S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate.

What is the SMILES notation for S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate?

The canonical SMILES for S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate is C[C@H](C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OC(C)(C)OCC1(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate?

The InChIKey is KUUHXTGJFSCOPE-DXIQSLLYSA-N. The full InChI is InChI=1S/C26H50N2O7SSi/c1-18(35-37(9,10)24(2,3)4)15-19(29)16-21(31)36-14-13-27-20(30)11-12-28-23(32)22-25(5,6)17-33-26(7,8)34-22/h18-19,22,29H,11-17H2,1-10H3,(H,27,30)(H,28,32)/t18-,19+,22+/m1/s1.

What are the key properties of S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate?

S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate has a molecular weight of 562.85 g/mol, XLogP of 3.60, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate is sourced from PubChem (CID 164888882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).