propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate

C48H64N2O8SSi — CID 176584163

About propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate

propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate (PubChem CID 176584163) has the molecular formula C48H64N2O8SSi and a molecular weight of 857.20 g/mol. Its IUPAC name is propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate
• PubChem CID: 176584163
• Molecular Formula: C48H64N2O8SSi
• Molecular Weight: 857.20 g/mol
• Exact Mass: 856.42
• IUPAC Name: propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate
• SMILES: CC(C)OC(=O)CN1C(=O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@H]1COCCS(=O)(=O)OCC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C48H64N2O8SSi/c1-38(2)58-45(51)35-50-41(32-44(46(50)52)49(33-39-20-12-8-13-21-39)34-40-22-14-9-15-23-40)36-55-30-31-59(53,54)56-37-48(6,7)28-29-57-60(47(3,4)5,42-24-16-10-17-25-42)43-26-18-11-19-27-43/h8-27,38,41,44H,28-37H2,1-7H3/t41-,44-/m0/s1
• InChIKey: NZWFFVHWYUANTH-XKKDUZJHSA-N
• XLogP: 6.97
• TPSA: 111.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.20
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate?

The IUPAC name of propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate (CID 176584163) is propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate?

The canonical SMILES for propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate is CC(C)OC(=O)CN1C(=O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@H]1COCCS(=O)(=O)OCC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate?

The InChIKey is NZWFFVHWYUANTH-XKKDUZJHSA-N. The full InChI is InChI=1S/C48H64N2O8SSi/c1-38(2)58-45(51)35-50-41(32-44(46(50)52)49(33-39-20-12-8-13-21-39)34-40-22-14-9-15-23-40)36-55-30-31-59(53,54)56-37-48(6,7)28-29-57-60(47(3,4)5,42-24-16-10-17-25-42)43-26-18-11-19-27-43/h8-27,38,41,44H,28-37H2,1-7H3/t41-,44-/m0/s1.

What are the key properties of propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate?

propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate has a molecular weight of 857.20 g/mol, XLogP of 6.97, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 176584163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).