N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide

C49H56F3N5O10Si — CID 58400195

About N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide

N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 58400195) has the molecular formula C49H56F3N5O10Si and a molecular weight of 960.09 g/mol. Its IUPAC name is N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 58400195
• Molecular Formula: C49H56F3N5O10Si
• Molecular Weight: 960.09 g/mol
• Exact Mass: 959.37
• IUPAC Name: N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide
• SMILES: COc1ccc(COCC2O[C@@H](O[C@@H]3C(N4C(=O)c5ccccc5C4=O)[C@H](OC)OC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H]3N=[N+]=[N-])C(NC(=O)C(F)(F)F)[C@@H](C)[C@H]2C)cc1
• InChI: InChI=1S/C49H56F3N5O10Si/c1-29-30(2)39(54-47(60)49(50,51)52)45(65-37(29)27-63-26-31-22-24-32(61-6)25-23-31)67-42-40(55-56-53)38(66-46(62-7)41(42)57-43(58)35-20-14-15-21-36(35)44(57)59)28-64-68(48(3,4)5,33-16-10-8-11-17-33)34-18-12-9-13-19-34/h8-25,29-30,37-42,45-46H,26-28H2,1-7H3,(H,54,60)/t29-,30+,37?,38?,39?,40+,41?,42+,45+,46-/m1/s1
• InChIKey: SZRHYFUQGVTJQW-KZILDZIWSA-N
• XLogP: 6.93
• TPSA: 179.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.09
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide (CID 58400195) is N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide is COc1ccc(COCC2O[C@@H](O[C@@H]3C(N4C(=O)c5ccccc5C4=O)[C@H](OC)OC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H]3N=[N+]=[N-])C(NC(=O)C(F)(F)F)[C@@H](C)[C@H]2C)cc1.

What is the InChIKey of N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide?

The InChIKey is SZRHYFUQGVTJQW-KZILDZIWSA-N. The full InChI is InChI=1S/C49H56F3N5O10Si/c1-29-30(2)39(54-47(60)49(50,51)52)45(65-37(29)27-63-26-31-22-24-32(61-6)25-23-31)67-42-40(55-56-53)38(66-46(62-7)41(42)57-43(58)35-20-14-15-21-36(35)44(57)59)28-64-68(48(3,4)5,33-16-10-8-11-17-33)34-18-12-9-13-19-34/h8-25,29-30,37-42,45-46H,26-28H2,1-7H3,(H,54,60)/t29-,30+,37?,38?,39?,40+,41?,42+,45+,46-/m1/s1.

What are the key properties of N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide?

N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 960.09 g/mol, XLogP of 6.93, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58400195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).