N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide

C42H55N3O4SSi — CID 134929680

About N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide

N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide (PubChem CID 134929680) has the molecular formula C42H55N3O4SSi and a molecular weight of 726.07 g/mol. Its IUPAC name is N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
• PubChem CID: 134929680
• Molecular Formula: C42H55N3O4SSi
• Molecular Weight: 726.07 g/mol
• Exact Mass: 725.37
• IUPAC Name: N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
• SMILES: CC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2Sc2c(C(C)C)cc(C(C)C)cc2C(C)C)c(=O)n1
• InChI: InChI=1S/C42H55N3O4SSi/c1-27(2)31-23-35(28(3)4)39(36(24-31)29(5)6)50-37-25-32(49-40(37)45-22-21-38(43-30(7)46)44-41(45)47)26-48-51(42(8,9)10,33-17-13-11-14-18-33)34-19-15-12-16-20-34/h11-24,27-29,32,37,40H,25-26H2,1-10H3,(H,43,44,46,47)/t32-,37+,40+/m0/s1
• InChIKey: ICSCOUXEATYTHG-IKYRESLASA-N
• XLogP: 8.60
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.07
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

The IUPAC name of N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide (CID 134929680) is N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

The canonical SMILES for N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide is CC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2Sc2c(C(C)C)cc(C(C)C)cc2C(C)C)c(=O)n1.

What is the InChIKey of N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

The InChIKey is ICSCOUXEATYTHG-IKYRESLASA-N. The full InChI is InChI=1S/C42H55N3O4SSi/c1-27(2)31-23-35(28(3)4)39(36(24-31)29(5)6)50-37-25-32(49-40(37)45-22-21-38(43-30(7)46)44-41(45)47)26-48-51(42(8,9)10,33-17-13-11-14-18-33)34-19-15-12-16-20-34/h11-24,27-29,32,37,40H,25-26H2,1-10H3,(H,43,44,46,47)/t32-,37+,40+/m0/s1.

What are the key properties of N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide has a molecular weight of 726.07 g/mol, XLogP of 8.60, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide is sourced from PubChem (CID 134929680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).