[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate

C35H40N4O10S — CID 91157874

About [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate

[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate (PubChem CID 91157874) has the molecular formula C35H40N4O10S and a molecular weight of 708.79 g/mol. Its IUPAC name is [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
• PubChem CID: 91157874
• Molecular Formula: C35H40N4O10S
• Molecular Weight: 708.79 g/mol
• Exact Mass: 708.25
• IUPAC Name: [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2cccc(C#N)c2)cc1)NC(=O)O[C@@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C35H40N4O10S/c1-23(2)19-38(50(44,45)29-12-8-27(9-13-29)39(42)43)20-32(40)31(37-35(41)49-33-22-48-34-30(33)14-15-46-34)17-24-6-10-28(11-7-24)47-21-26-5-3-4-25(16-26)18-36/h3-13,16,23,30-34,40H,14-15,17,19-22H2,1-2H3,(H,37,41)/t30-,31-,32+,33+,34+/m0/s1
• InChIKey: PLVAFKMSUCPGNA-VHFAWWBMSA-N
• XLogP: 4.15
• TPSA: 190.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.79
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

The IUPAC name of [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate (CID 91157874) is [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

The canonical SMILES for [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2cccc(C#N)c2)cc1)NC(=O)O[C@@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

The InChIKey is PLVAFKMSUCPGNA-VHFAWWBMSA-N. The full InChI is InChI=1S/C35H40N4O10S/c1-23(2)19-38(50(44,45)29-12-8-27(9-13-29)39(42)43)20-32(40)31(37-35(41)49-33-22-48-34-30(33)14-15-46-34)17-24-6-10-28(11-7-24)47-21-26-5-3-4-25(16-26)18-36/h3-13,16,23,30-34,40H,14-15,17,19-22H2,1-2H3,(H,37,41)/t30-,31-,32+,33+,34+/m0/s1.

What are the key properties of [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate has a molecular weight of 708.79 g/mol, XLogP of 4.15, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate is sourced from PubChem (CID 91157874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).