[4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid

C31H45N2O12PS — CID 59132194

About [4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid

[4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid (PubChem CID 59132194) has the molecular formula C31H45N2O12PS and a molecular weight of 700.74 g/mol. Its IUPAC name is [4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid
• PubChem CID: 59132194
• Molecular Formula: C31H45N2O12PS
• Molecular Weight: 700.74 g/mol
• Exact Mass: 700.24
• IUPAC Name: [4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid
• SMILES: COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2CO[C@H]3OCC[C@@H]23)CC(C)(C)CCOCP(=O)(O)O)cc1
• InChI: InChI=1S/C31H45N2O12PS/c1-31(2,14-16-42-21-46(36,37)38)20-33(47(39,40)24-11-9-23(41-3)10-12-24)18-27(34)26(17-22-7-5-4-6-8-22)32-30(35)45-28-19-44-29-25(28)13-15-43-29/h4-12,25-29,34H,13-21H2,1-3H3,(H,32,35)(H2,36,37,38)/t25-,26-,27+,28?,29+/m0/s1
• InChIKey: NKRQYCSMZOAEJT-APFOEPBESA-N
• XLogP: 2.71
• TPSA: 190.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.74
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid?

The IUPAC name of [4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid (CID 59132194) is [4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid.

What is the SMILES notation for [4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid?

The canonical SMILES for [4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid is COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2CO[C@H]3OCC[C@@H]23)CC(C)(C)CCOCP(=O)(O)O)cc1.

What is the InChIKey of [4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid?

The InChIKey is NKRQYCSMZOAEJT-APFOEPBESA-N. The full InChI is InChI=1S/C31H45N2O12PS/c1-31(2,14-16-42-21-46(36,37)38)20-33(47(39,40)24-11-9-23(41-3)10-12-24)18-27(34)26(17-22-7-5-4-6-8-22)32-30(35)45-28-19-44-29-25(28)13-15-43-29/h4-12,25-29,34H,13-21H2,1-3H3,(H,32,35)(H2,36,37,38)/t25-,26-,27+,28?,29+/m0/s1.

What are the key properties of [4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid?

[4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid has a molecular weight of 700.74 g/mol, XLogP of 2.71, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid is sourced from PubChem (CID 59132194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).