2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide

C32H36F6I2N2O5 — CID 10605739

About 2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide

2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 10605739) has the molecular formula C32H36F6I2N2O5 and a molecular weight of 896.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide
• PubChem CID: 10605739
• Molecular Formula: C32H36F6I2N2O5
• Molecular Weight: 896.44 g/mol
• Exact Mass: 896.06
• IUPAC Name: 2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide
• SMILES: C[C@@H](c1ccccc1)N(C[C@@H]1CC[C@H](I)[C@@H](O[C@H]2O[C@H](CN(C(=O)C(F)(F)F)[C@@H](C)c3ccccc3)CC[C@@H]2I)O1)C(=O)C(F)(F)F
• InChI: InChI=1S/C32H36F6I2N2O5/c1-19(21-9-5-3-6-10-21)41(29(43)31(33,34)35)17-23-13-15-25(39)27(45-23)47-28-26(40)16-14-24(46-28)18-42(30(44)32(36,37)38)20(2)22-11-7-4-8-12-22/h3-12,19-20,23-28H,13-18H2,1-2H3/t19-,20-,23-,24-,25-,26-,27+,28+/m0/s1
• InChIKey: WJKMRDQUUKEDSM-YCOBDBJPSA-N
• XLogP: 7.92
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.44
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide (CID 10605739) is 2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide is C[C@@H](c1ccccc1)N(C[C@@H]1CC[C@H](I)[C@@H](O[C@H]2O[C@H](CN(C(=O)C(F)(F)F)[C@@H](C)c3ccccc3)CC[C@@H]2I)O1)C(=O)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide?

The InChIKey is WJKMRDQUUKEDSM-YCOBDBJPSA-N. The full InChI is InChI=1S/C32H36F6I2N2O5/c1-19(21-9-5-3-6-10-21)41(29(43)31(33,34)35)17-23-13-15-25(39)27(45-23)47-28-26(40)16-14-24(46-28)18-42(30(44)32(36,37)38)20(2)22-11-7-4-8-12-22/h3-12,19-20,23-28H,13-18H2,1-2H3/t19-,20-,23-,24-,25-,26-,27+,28+/m0/s1.

What are the key properties of 2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide?

2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 896.44 g/mol, XLogP of 7.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 10605739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).