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

C44H56N4O7 — CID 91369626

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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-3-nitrobenzene (PubChem CID 91369626) has the molecular formula C44H56N4O7 and a molecular weight of 752.95 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-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-3-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-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-3-nitrobenzene
• PubChem CID: 91369626
• Molecular Formula: C44H56N4O7
• Molecular Weight: 752.95 g/mol
• Exact Mass: 752.41
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-3-nitrobenzene
• SMILES: CC(C)(CCN(Cc1ccccc1)Cc1ccccc1)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21.Cc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C37H49N3O5.C7H7NO2/c1-37(2,19-20-40(24-29-14-8-4-9-15-29)25-30-16-10-5-11-17-30)27-38-23-33(41)32(22-28-12-6-3-7-13-28)39-36(42)45-34-26-44-35-31(34)18-21-43-35;1-6-3-2-4-7(5-6)8(9)10/h3-17,31-35,38,41H,18-27H2,1-2H3,(H,39,42);2-5H,1H3/t31-,32-,33+,34-,35+;/m0./s1
• InChIKey: GOZICIKHOZKLDX-ZWWCHBNISA-N
• XLogP: 7.06
• TPSA: 135.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.95
LogP ≤ 5	7.06
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-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-3-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-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-3-nitrobenzene (CID 91369626) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-3-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-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-3-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-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-3-nitrobenzene is CC(C)(CCN(Cc1ccccc1)Cc1ccccc1)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21.Cc1cccc([N+](=O)[O-])c1.

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-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-3-nitrobenzene?

The InChIKey is GOZICIKHOZKLDX-ZWWCHBNISA-N. The full InChI is InChI=1S/C37H49N3O5.C7H7NO2/c1-37(2,19-20-40(24-29-14-8-4-9-15-29)25-30-16-10-5-11-17-30)27-38-23-33(41)32(22-28-12-6-3-7-13-28)39-36(42)45-34-26-44-35-31(34)18-21-43-35;1-6-3-2-4-7(5-6)8(9)10/h3-17,31-35,38,41H,18-27H2,1-2H3,(H,39,42);2-5H,1H3/t31-,32-,33+,34-,35+;/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-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-3-nitrobenzene?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-3-nitrobenzene has a molecular weight of 752.95 g/mol, XLogP of 7.06, 17 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-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-3-nitrobenzene is sourced from PubChem (CID 91369626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).