[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C31H40N4O7S — CID 142654489

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 142654489) has the molecular formula C31H40N4O7S and a molecular weight of 612.75 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 142654489
• Molecular Formula: C31H40N4O7S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.26
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)CN(C[C@H]1OC(C)(C)N(C(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H]1Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C31H40N4O7S/c1-20(2)17-34(43(37,38)24-11-9-23(33)10-12-24)18-27-26(15-21-5-7-22(16-32)8-6-21)35(31(3,4)42-27)30(36)41-28-19-40-29-25(28)13-14-39-29/h5-12,20,25-29H,13-15,17-19,33H2,1-4H3/t25-,26-,27+,28-,29+/m0/s1
• InChIKey: PCIJMRCXTMHJEZ-WNJKUOTESA-N
• XLogP: 3.73
• TPSA: 144.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
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)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 142654489) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)CN(C[C@H]1OC(C)(C)N(C(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H]1Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is PCIJMRCXTMHJEZ-WNJKUOTESA-N. The full InChI is InChI=1S/C31H40N4O7S/c1-20(2)17-34(43(37,38)24-11-9-23(33)10-12-24)18-27-26(15-21-5-7-22(16-32)8-6-21)35(31(3,4)42-27)30(36)41-28-19-40-29-25(28)13-14-39-29/h5-12,20,25-29H,13-15,17-19,33H2,1-4H3/t25-,26-,27+,28-,29+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 612.75 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-[(4-cyanophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 142654489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).