[(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)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C31H43N3O8S — CID 88955209

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)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(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)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 88955209) has the molecular formula C31H43N3O8S and a molecular weight of 617.77 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)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 88955209
• Molecular Formula: C31H43N3O8S
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.28
• 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)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: C=C(/C=C\C(O)=C/C)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)CC(C)(C)CCC#N
• InChI: InChI=1S/C31H43N3O8S/c1-5-24(35)13-12-22(2)43(38,39)34(21-31(3,4)15-9-16-32)19-27(36)26(18-23-10-7-6-8-11-23)33-30(37)42-28-20-41-29-25(28)14-17-40-29/h5-8,10-13,25-29,35-36H,2,9,14-15,17-21H2,1,3-4H3,(H,33,37)/b13-12-,24-5+/t25-,26-,27+,28-,29+/m0/s1
• InChIKey: QOPFHVWMYLVJAQ-GXHASRKZSA-N
• XLogP: 3.94
• TPSA: 158.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

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)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 88955209) 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)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

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)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is C=C(/C=C\C(O)=C/C)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)CC(C)(C)CCC#N.

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)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is QOPFHVWMYLVJAQ-GXHASRKZSA-N. The full InChI is InChI=1S/C31H43N3O8S/c1-5-24(35)13-12-22(2)43(38,39)34(21-31(3,4)15-9-16-32)19-27(36)26(18-23-10-7-6-8-11-23)33-30(37)42-28-20-41-29-25(28)14-17-40-29/h5-8,10-13,25-29,35-36H,2,9,14-15,17-21H2,1,3-4H3,(H,33,37)/b13-12-,24-5+/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] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(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)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 617.77 g/mol, XLogP of 3.94, 15 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)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 88955209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).