[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene

C31H42N4O7 — CID 91368794

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene (PubChem CID 91368794) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene
• PubChem CID: 91368794
• Molecular Formula: C31H42N4O7
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.31
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene
• SMILES: CC(C)(CCC#N)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21.Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H35N3O5.C7H7NO2/c1-24(2,10-6-11-25)16-26-14-20(28)19(13-17-7-4-3-5-8-17)27-23(29)32-21-15-31-22-18(21)9-12-30-22;1-6-2-4-7(5-3-6)8(9)10/h3-5,7-8,18-22,26,28H,6,9-10,12-16H2,1-2H3,(H,27,29);2-5H,1H3/t18-,19-,20+,21-,22+;/m0./s1
• InChIKey: QACKJEUNKRMCDW-KDWCKCMCSA-N
• XLogP: 4.27
• TPSA: 155.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene (CID 91368794) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene is CC(C)(CCC#N)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21.Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene?

The InChIKey is QACKJEUNKRMCDW-KDWCKCMCSA-N. The full InChI is InChI=1S/C24H35N3O5.C7H7NO2/c1-24(2,10-6-11-25)16-26-14-20(28)19(13-17-7-4-3-5-8-17)27-23(29)32-21-15-31-22-18(21)9-12-30-22;1-6-2-4-7(5-3-6)8(9)10/h3-5,7-8,18-22,26,28H,6,9-10,12-16H2,1-2H3,(H,27,29);2-5H,1H3/t18-,19-,20+,21-,22+;/m0./s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene has a molecular weight of 582.70 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 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] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene is sourced from PubChem (CID 91368794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).