[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate

C30H41NO8S — CID 58475047

About [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate

[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate (PubChem CID 58475047) has the molecular formula C30H41NO8S and a molecular weight of 590.82 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate
• PubChem CID: 58475047
• Molecular Formula: C30H41NO8S
• Molecular Weight: 590.82 g/mol
• Exact Mass: 590.35
• IUPAC Name: [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate
• SMILES: [2H]C([2H])([2H])C([2H])(C)C([2H])([2H])N(C[C@@H](OCO)[C@@H](CC(=O)O[C@@]1([2H])C([2H])([2H])O[C@@]2([2H])OC([2H])([2H])C([2H])([2H])[C@]21[2H])Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H41NO8S/c1-21(2)17-31(40(34,35)25-11-9-22(3)10-12-25)18-27(38-20-32)24(15-23-7-5-4-6-8-23)16-29(33)39-28-19-37-30-26(28)13-14-36-30/h4-12,21,24,26-28,30,32H,13-20H2,1-3H3/t24-,26+,27-,28+,30-/m1/s1/i1D3,13D2,14D2,17D2,19D2,21D,26D,28D,30D/t21?,24-,26+,27-,28+,30-
• InChIKey: SHIHTAQGWGXLTI-AWEZOZAISA-N
• XLogP: 3.53
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.82
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate?

The IUPAC name of [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate (CID 58475047) is [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate.

What is the SMILES notation for [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate?

The canonical SMILES for [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate is [2H]C([2H])([2H])C([2H])(C)C([2H])([2H])N(C[C@@H](OCO)[C@@H](CC(=O)O[C@@]1([2H])C([2H])([2H])O[C@@]2([2H])OC([2H])([2H])C([2H])([2H])[C@]21[2H])Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate?

The InChIKey is SHIHTAQGWGXLTI-AWEZOZAISA-N. The full InChI is InChI=1S/C30H41NO8S/c1-21(2)17-31(40(34,35)25-11-9-22(3)10-12-25)18-27(38-20-32)24(15-23-7-5-4-6-8-23)16-29(33)39-28-19-37-30-26(28)13-14-36-30/h4-12,21,24,26-28,30,32H,13-20H2,1-3H3/t24-,26+,27-,28+,30-/m1/s1/i1D3,13D2,14D2,17D2,19D2,21D,26D,28D,30D/t21?,24-,26+,27-,28+,30-.

What are the key properties of [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate?

[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate has a molecular weight of 590.82 g/mol, XLogP of 3.53, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-5-[(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-(4-methylphenyl)sulfonylamino]-4-(hydroxymethoxy)pentanoate is sourced from PubChem (CID 58475047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).