[(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane

C48H74N2O8SSi — CID 67497033

About [(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane

[(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane (PubChem CID 67497033) has the molecular formula C48H74N2O8SSi and a molecular weight of 867.28 g/mol. Its IUPAC name is [(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane
• PubChem CID: 67497033
• Molecular Formula: C48H74N2O8SSi
• Molecular Weight: 867.28 g/mol
• Exact Mass: 866.49
• IUPAC Name: [(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](CC[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]3c3ccc(COCCOC)cc3)cc21
• InChI: InChI=1S/C48H74N2O8SSi/c1-35(2)60(36(3)4,37(5)6)58-39(8)14-18-43-31-50(59(51,52)44-21-12-38(7)13-22-44)32-47(48(43)42-19-15-40(16-20-42)33-55-29-28-54-10)57-34-41-17-23-46-45(30-41)49(25-27-56-46)24-11-26-53-9/h12-13,15-17,19-23,30,35-37,39,43,47-48H,11,14,18,24-29,31-34H2,1-10H3/t39-,43-,47+,48+/m1/s1
• InChIKey: UDVREOQVOFUMEG-XWARMFDZSA-N
• XLogP: 9.74
• TPSA: 96.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.28
LogP ≤ 5	9.74
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane?

The IUPAC name of [(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane (CID 67497033) is [(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane.

What is the SMILES notation for [(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane?

The canonical SMILES for [(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](CC[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]3c3ccc(COCCOC)cc3)cc21.

What is the InChIKey of [(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane?

The InChIKey is UDVREOQVOFUMEG-XWARMFDZSA-N. The full InChI is InChI=1S/C48H74N2O8SSi/c1-35(2)60(36(3)4,37(5)6)58-39(8)14-18-43-31-50(59(51,52)44-21-12-38(7)13-22-44)32-47(48(43)42-19-15-40(16-20-42)33-55-29-28-54-10)57-34-41-17-23-46-45(30-41)49(25-27-56-46)24-11-26-53-9/h12-13,15-17,19-23,30,35-37,39,43,47-48H,11,14,18,24-29,31-34H2,1-10H3/t39-,43-,47+,48+/m1/s1.

What are the key properties of [(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane?

[(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 867.28 g/mol, XLogP of 9.74, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]butan-2-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 67497033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).