[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid

C27H39BN3O11PS — CID 161195082

About [6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid

[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid (PubChem CID 161195082) has the molecular formula C27H39BN3O11PS and a molecular weight of 655.47 g/mol. Its IUPAC name is [6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid.

Molecular Properties

• Compound Name: [6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid
• PubChem CID: 161195082
• Molecular Formula: C27H39BN3O11PS
• Molecular Weight: 655.47 g/mol
• Exact Mass: 655.21
• IUPAC Name: [6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid
• SMILES: CB(O)c1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](OP(=O)(O)O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)nc1
• InChI: InChI=1S/C27H39BN3O11PS/c1-18(2)15-31(44(37,38)25-10-9-20(14-29-25)28(3)33)16-23(42-43(34,35)36)22(13-19-7-5-4-6-8-19)30-27(32)41-24-17-40-26-21(24)11-12-39-26/h4-10,14,18,21-24,26,33H,11-13,15-17H2,1-3H3,(H,30,32)(H2,34,35,36)/t21-,22-,23+,24-,26+/m0/s1
• InChIKey: CGAYOUBHIZBDAQ-TYUWDEHNSA-N
• XLogP: 1.13
• TPSA: 194.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.47
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid?

The IUPAC name of [6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid (CID 161195082) is [6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid.

What is the SMILES notation for [6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid?

The canonical SMILES for [6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid is CB(O)c1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](OP(=O)(O)O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)nc1.

What is the InChIKey of [6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid?

The InChIKey is CGAYOUBHIZBDAQ-TYUWDEHNSA-N. The full InChI is InChI=1S/C27H39BN3O11PS/c1-18(2)15-31(44(37,38)25-10-9-20(14-29-25)28(3)33)16-23(42-43(34,35)36)22(13-19-7-5-4-6-8-19)30-27(32)41-24-17-40-26-21(24)11-12-39-26/h4-10,14,18,21-24,26,33H,11-13,15-17H2,1-3H3,(H,30,32)(H2,34,35,36)/t21-,22-,23+,24-,26+/m0/s1.

What are the key properties of [6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid?

[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid has a molecular weight of 655.47 g/mol, XLogP of 1.13, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-phenyl-2-phosphonooxybutyl]-(2-methylpropyl)sulfamoyl]-3-pyridinyl]-methylborinic acid is sourced from PubChem (CID 161195082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).