methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate

C40H62F2N6O15 — CID 176648975

About methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate (PubChem CID 176648975) has the molecular formula C40H62F2N6O15 and a molecular weight of 904.96 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate
• PubChem CID: 176648975
• Molecular Formula: C40H62F2N6O15
• Molecular Weight: 904.96 g/mol
• Exact Mass: 904.42
• IUPAC Name: methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(OCCCCCCn2cc(COCCOCCOCCOCCN)nn2)C[C@H](OC(C)=O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc2ccc(C(F)F)cc2)O1
• InChI: InChI=1S/C40H62F2N6O15/c1-27(50)62-32-22-40(39(55)56-2,61-13-6-4-3-5-12-48-24-30(46-47-48)26-60-20-19-59-18-17-58-16-15-57-14-11-43)63-37(35(32)45-34(53)25-49)36(54)31(51)23-44-33(52)21-28-7-9-29(10-8-28)38(41)42/h7-10,24,31-32,35-38,49,51,54H,3-6,11-23,25-26,43H2,1-2H3,(H,44,52)(H,45,53)/t31-,32+,35-,36-,37-,40-/m1/s1
• InChIKey: QRFGKXZHCIDUPW-FDUQSOPKSA-N
• XLogP: -0.53
• TPSA: 283.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.96
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate?

The IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate (CID 176648975) is methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate is COC(=O)[C@@]1(OCCCCCCn2cc(COCCOCCOCCOCCN)nn2)C[C@H](OC(C)=O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc2ccc(C(F)F)cc2)O1.

What is the InChIKey of methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate?

The InChIKey is QRFGKXZHCIDUPW-FDUQSOPKSA-N. The full InChI is InChI=1S/C40H62F2N6O15/c1-27(50)62-32-22-40(39(55)56-2,61-13-6-4-3-5-12-48-24-30(46-47-48)26-60-20-19-59-18-17-58-16-15-57-14-11-43)63-37(35(32)45-34(53)25-49)36(54)31(51)23-44-33(52)21-28-7-9-29(10-8-28)38(41)42/h7-10,24,31-32,35-38,49,51,54H,3-6,11-23,25-26,43H2,1-2H3,(H,44,52)(H,45,53)/t31-,32+,35-,36-,37-,40-/m1/s1.

What are the key properties of methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate?

methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate has a molecular weight of 904.96 g/mol, XLogP of -0.53, 32 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,5R,6R)-4-acetyloxy-2-[6-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexoxy]-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate is sourced from PubChem (CID 176648975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).