(2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid

C46H74F2N6O16 — CID 176648856

About (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid

(2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid (PubChem CID 176648856) has the molecular formula C46H74F2N6O16 and a molecular weight of 1005.12 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid
• PubChem CID: 176648856
• Molecular Formula: C46H74F2N6O16
• Molecular Weight: 1005.12 g/mol
• Exact Mass: 1004.51
• IUPAC Name: (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCCOCCCOCCCOCCCOCc1cn(CCCCCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(C(F)F)cc3)O2)nn1
• InChI: InChI=1S/C46H74F2N6O16/c1-45(2,3)70-44(63)49-16-8-18-64-19-9-20-65-21-10-22-66-23-11-24-67-31-34-29-54(53-52-34)17-6-4-5-7-25-68-46(43(61)62)27-35(56)39(51-38(59)30-55)41(69-46)40(60)36(57)28-50-37(58)26-32-12-14-33(15-13-32)42(47)48/h12-15,29,35-36,39-42,55-57,60H,4-11,16-28,30-31H2,1-3H3,(H,49,63)(H,50,58)(H,51,59)(H,61,62)/t35-,36+,39+,40+,41+,46+/m0/s1
• InChIKey: QEJUNIHHOYYIRD-OACGJHMUSA-N
• XLogP: 1.93
• TPSA: 300.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.12
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid (CID 176648856) is (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid is CC(C)(C)OC(=O)NCCCOCCCOCCCOCCCOCc1cn(CCCCCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(C(F)F)cc3)O2)nn1.

What is the InChIKey of (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid?

The InChIKey is QEJUNIHHOYYIRD-OACGJHMUSA-N. The full InChI is InChI=1S/C46H74F2N6O16/c1-45(2,3)70-44(63)49-16-8-18-64-19-9-20-65-21-10-22-66-23-11-24-67-31-34-29-54(53-52-34)17-6-4-5-7-25-68-46(43(61)62)27-35(56)39(51-38(59)30-55)41(69-46)40(60)36(57)28-50-37(58)26-32-12-14-33(15-13-32)42(47)48/h12-15,29,35-36,39-42,55-57,60H,4-11,16-28,30-31H2,1-3H3,(H,49,63)(H,50,58)(H,51,59)(H,61,62)/t35-,36+,39+,40+,41+,46+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid has a molecular weight of 1005.12 g/mol, XLogP of 1.93, 36 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 176648856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).