[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid

C28H40N3O11PS — CID 16729885

About [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid

[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid (PubChem CID 16729885) has the molecular formula C28H40N3O11PS and a molecular weight of 657.68 g/mol. Its IUPAC name is [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid
• PubChem CID: 16729885
• Molecular Formula: C28H40N3O11PS
• Molecular Weight: 657.68 g/mol
• Exact Mass: 657.21
• IUPAC Name: [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1cccc(N)c1
• InChI: InChI=1S/C28H40N3O11PS/c1-18(2)14-31(44(37,38)22-5-3-4-20(29)13-22)15-25(32)24(12-19-6-8-21(9-7-19)41-17-43(34,35)36)30-28(33)42-26-16-40-27-23(26)10-11-39-27/h3-9,13,18,23-27,32H,10-12,14-17,29H2,1-2H3,(H,30,33)(H2,34,35,36)/t23-,24-,25+,26-,27+/m0/s1
• InChIKey: WIGNFYWMXCWYIS-UIPNDDLNSA-N
• XLogP: 1.89
• TPSA: 207.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.68
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid?

The IUPAC name of [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid (CID 16729885) is [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid.

What is the SMILES notation for [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid?

The canonical SMILES for [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1cccc(N)c1.

What is the InChIKey of [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid?

The InChIKey is WIGNFYWMXCWYIS-UIPNDDLNSA-N. The full InChI is InChI=1S/C28H40N3O11PS/c1-18(2)14-31(44(37,38)22-5-3-4-20(29)13-22)15-25(32)24(12-19-6-8-21(9-7-19)41-17-43(34,35)36)30-28(33)42-26-16-40-27-23(26)10-11-39-27/h3-9,13,18,23-27,32H,10-12,14-17,29H2,1-2H3,(H,30,33)(H2,34,35,36)/t23-,24-,25+,26-,27+/m0/s1.

What are the key properties of [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid?

[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid has a molecular weight of 657.68 g/mol, XLogP of 1.89, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid is sourced from PubChem (CID 16729885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).