[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-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic acid

C30H43N2O12PS — CID 89111725

About [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-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic acid

[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-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic acid (PubChem CID 89111725) has the molecular formula C30H43N2O12PS and a molecular weight of 686.72 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]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic 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]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic acid
• PubChem CID: 89111725
• Molecular Formula: C30H43N2O12PS
• Molecular Weight: 686.72 g/mol
• Exact Mass: 686.23
• IUPAC Name: [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-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic acid
• SMILES: CCOP(=O)(O)COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C30H43N2O12PS/c1-4-43-45(36,37)19-42-23-9-5-21(6-10-23)15-26(31-30(35)44-28-18-41-29-25(28)13-14-40-29)27(34)17-32(16-20(2)3)46(38,39)24-11-7-22(33)8-12-24/h5-12,20,25-29,33-34H,4,13-19H2,1-3H3,(H,31,35)(H,36,37)/t25-,26-,27+,28-,29+/m0/s1
• InChIKey: ZGYWKNLRBSZWCI-WNJKUOTESA-N
• XLogP: 3.06
• TPSA: 190.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.72
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic 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]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic acid (CID 89111725) is [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-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic 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]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic 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]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic acid is CCOP(=O)(O)COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(O)cc2)cc1.

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]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic acid?

The InChIKey is ZGYWKNLRBSZWCI-WNJKUOTESA-N. The full InChI is InChI=1S/C30H43N2O12PS/c1-4-43-45(36,37)19-42-23-9-5-21(6-10-23)15-26(31-30(35)44-28-18-41-29-25(28)13-14-40-29)27(34)17-32(16-20(2)3)46(38,39)24-11-7-22(33)8-12-24/h5-12,20,25-29,33-34H,4,13-19H2,1-3H3,(H,31,35)(H,36,37)/t25-,26-,27+,28-,29+/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]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic acid?

[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-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic acid has a molecular weight of 686.72 g/mol, XLogP of 3.06, 16 rotatable bonds, 4 hydrogen bond donors, and 11 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]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic acid is sourced from PubChem (CID 89111725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).