[(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C29H38F3N3O9S — CID 51029882

About [(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid

[(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 51029882) has the molecular formula C29H38F3N3O9S and a molecular weight of 666.73 g/mol. Its IUPAC name is [(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 51029882
• Molecular Formula: C29H38F3N3O9S
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.26
• IUPAC Name: [(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[2H]C([2H])(N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)[C@@]([2H])(O)[C@H](Cc1ccccc1)NC(=O)O[C@@]1([2H])CO[C@@]2([2H])OCC[C@H]21
• InChI: InChI=1S/C27H37N3O7S.C2HF3O2/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26;3-2(4,5)1(6)7/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32);(H,6,7)/t22-,23-,24+,25-,26+;/m0./s1/i16D2,24D,25D,26D
• InChIKey: HYOCCDILOSBLCF-FIPWFZKZSA-N
• XLogP: 3.01
• TPSA: 177.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 51029882) is [(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]C([2H])(N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)[C@@]([2H])(O)[C@H](Cc1ccccc1)NC(=O)O[C@@]1([2H])CO[C@@]2([2H])OCC[C@H]21.

What is the InChIKey of [(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is HYOCCDILOSBLCF-FIPWFZKZSA-N. The full InChI is InChI=1S/C27H37N3O7S.C2HF3O2/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26;3-2(4,5)1(6)7/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32);(H,6,7)/t22-,23-,24+,25-,26+;/m0./s1/i16D2,24D,25D,26D;.

What are the key properties of [(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

[(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 666.73 g/mol, XLogP of 3.01, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-4,6a-dideuterio-2,3,3a,5-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,4,4-trideuterio-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51029882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).