2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid

C32H48N3O11PS — CID 59132190

About 2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid

2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid (PubChem CID 59132190) has the molecular formula C32H48N3O11PS and a molecular weight of 713.79 g/mol. Its IUPAC name is 2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid
• PubChem CID: 59132190
• Molecular Formula: C32H48N3O11PS
• Molecular Weight: 713.79 g/mol
• Exact Mass: 713.27
• IUPAC Name: 2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(CN(C)CCP(=O)(O)O)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
• InChI: InChI=1S/C32H48N3O11PS/c1-22(2)18-35(48(41,42)26-11-9-25(43-4)10-12-26)20-29(36)28(33-32(37)46-30-21-45-31-27(30)13-15-44-31)17-23-5-7-24(8-6-23)19-34(3)14-16-47(38,39)40/h5-12,22,27-31,36H,13-21H2,1-4H3,(H,33,37)(H2,38,39,40)/t27-,28-,29+,30-,31+/m0/s1
• InChIKey: XEMWLTRYAAEBPF-XVEIJSAGSA-N
• XLogP: 2.41
• TPSA: 184.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.79
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid?

The IUPAC name of 2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid (CID 59132190) is 2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid.

What is the SMILES notation for 2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid?

The canonical SMILES for 2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(CN(C)CCP(=O)(O)O)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.

What is the InChIKey of 2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid?

The InChIKey is XEMWLTRYAAEBPF-XVEIJSAGSA-N. The full InChI is InChI=1S/C32H48N3O11PS/c1-22(2)18-35(48(41,42)26-11-9-25(43-4)10-12-26)20-29(36)28(33-32(37)46-30-21-45-31-27(30)13-15-44-31)17-23-5-7-24(8-6-23)19-34(3)14-16-47(38,39)40/h5-12,22,27-31,36H,13-21H2,1-4H3,(H,33,37)(H2,38,39,40)/t27-,28-,29+,30-,31+/m0/s1.

What are the key properties of 2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid?

2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid has a molecular weight of 713.79 g/mol, XLogP of 2.41, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methyl-methylamino]ethylphosphonic acid is sourced from PubChem (CID 59132190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).