[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate

C32H44FNO9S — CID 59608481

About [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate

[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate (PubChem CID 59608481) has the molecular formula C32H44FNO9S and a molecular weight of 653.86 g/mol. Its IUPAC name is [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate
• PubChem CID: 59608481
• Molecular Formula: C32H44FNO9S
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.37
• IUPAC Name: [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate
• SMILES: [2H]C([2H])([2H])Oc1ccc(S(=O)(=O)N(C[C@@H](O)[C@@H](CC(=O)O[C@]2([2H])[C@@H]3CCO[C@@H]3OC2([2H])[2H])Cc2ccc(OC([2H])(C)C([2H])([2H])[2H])cc2)C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])cc1F
• InChI: InChI=1S/C32H44FNO9S/c1-20(2)17-34(44(37,38)25-10-11-29(39-5)27(33)16-25)18-28(35)23(14-22-6-8-24(9-7-22)42-21(3)4)15-31(36)43-30-19-41-32-26(30)12-13-40-32/h6-11,16,20-21,23,26,28,30,32,35H,12-15,17-19H2,1-5H3/t23-,26+,28-,30+,32-/m1/s1/i1D3,3D3,5D3,17D2,19D2,20D,21D,30D/t20?,21?,23-,26+,28-,30+,32-
• InChIKey: IURYILCYLNWHNT-QUKQATKJSA-N
• XLogP: 4.18
• TPSA: 120.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate?

The IUPAC name of [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate (CID 59608481) is [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate.

What is the SMILES notation for [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate?

The canonical SMILES for [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate is [2H]C([2H])([2H])Oc1ccc(S(=O)(=O)N(C[C@@H](O)[C@@H](CC(=O)O[C@]2([2H])[C@@H]3CCO[C@@H]3OC2([2H])[2H])Cc2ccc(OC([2H])(C)C([2H])([2H])[2H])cc2)C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])cc1F.

What is the InChIKey of [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate?

The InChIKey is IURYILCYLNWHNT-QUKQATKJSA-N. The full InChI is InChI=1S/C32H44FNO9S/c1-20(2)17-34(44(37,38)25-10-11-29(39-5)27(33)16-25)18-28(35)23(14-22-6-8-24(9-7-22)42-21(3)4)15-31(36)43-30-19-41-32-26(30)12-13-40-32/h6-11,16,20-21,23,26,28,30,32,35H,12-15,17-19H2,1-5H3/t23-,26+,28-,30+,32-/m1/s1/i1D3,3D3,5D3,17D2,19D2,20D,21D,30D/t20?,21?,23-,26+,28-,30+,32-.

What are the key properties of [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate?

[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate has a molecular weight of 653.86 g/mol, XLogP of 4.18, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] (3R,4S)-5-[[3-fluoro-4-(trideuteriomethoxy)phenyl]sulfonyl-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)amino]-4-hydroxy-3-[[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]methyl]pentanoate is sourced from PubChem (CID 59608481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).