benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate

C50H70N4O8Si2 — CID 102526942

About benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate

benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate (PubChem CID 102526942) has the molecular formula C50H70N4O8Si2 and a molecular weight of 911.30 g/mol. Its IUPAC name is benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate
• PubChem CID: 102526942
• Molecular Formula: C50H70N4O8Si2
• Molecular Weight: 911.30 g/mol
• Exact Mass: 910.47
• IUPAC Name: benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate
• SMILES: CC(=O)c1cccc(N[C@H]2[C@H](NC(=O)OCc3ccccc3)[C@@](NC(=O)N(C)C)([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
• InChI: InChI=1S/C50H70N4O8Si2/c1-35(55)38-26-23-27-39(32-38)51-42-43(52-45(57)60-33-37-24-17-14-18-25-37)50(53-44(56)54(10)11,36(2)62-63(12,13)46(3,4)5)48(9,58)49(42,59)34-61-64(47(6,7)8,40-28-19-15-20-29-40)41-30-21-16-22-31-41/h14-32,36,42-43,51,58-59H,33-34H2,1-13H3,(H,52,57)(H,53,56)/t36-,42-,43-,48-,49+,50-/m0/s1
• InChIKey: DLGBLDAPWGBJAE-ZNXQFXQBSA-N
• XLogP: 7.46
• TPSA: 158.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.30
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate?

The IUPAC name of benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate (CID 102526942) is benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate.

What is the SMILES notation for benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate?

The canonical SMILES for benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate is CC(=O)c1cccc(N[C@H]2[C@H](NC(=O)OCc3ccccc3)[C@@](NC(=O)N(C)C)([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.

What is the InChIKey of benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate?

The InChIKey is DLGBLDAPWGBJAE-ZNXQFXQBSA-N. The full InChI is InChI=1S/C50H70N4O8Si2/c1-35(55)38-26-23-27-39(32-38)51-42-43(52-45(57)60-33-37-24-17-14-18-25-37)50(53-44(56)54(10)11,36(2)62-63(12,13)46(3,4)5)48(9,58)49(42,59)34-61-64(47(6,7)8,40-28-19-15-20-29-40)41-30-21-16-22-31-41/h14-32,36,42-43,51,58-59H,33-34H2,1-13H3,(H,52,57)(H,53,56)/t36-,42-,43-,48-,49+,50-/m0/s1.

What are the key properties of benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate?

benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate has a molecular weight of 911.30 g/mol, XLogP of 7.46, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamate is sourced from PubChem (CID 102526942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).