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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic acid

C32H46N3O13PS — CID 89111677

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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic 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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic acid (PubChem CID 89111677) has the molecular formula C32H46N3O13PS and a molecular weight of 743.77 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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic 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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic acid
• PubChem CID: 89111677
• Molecular Formula: C32H46N3O13PS
• Molecular Weight: 743.77 g/mol
• Exact Mass: 743.25
• 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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic acid
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CN(C)Cc2ccc(P(=O)(O)OCC(=O)O)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
• InChI: InChI=1S/C32H46N3O13PS/c1-21(2)15-35(50(42,43)25-11-7-23(44-4)8-12-25)18-28(36)27(33-32(39)48-29-19-46-31-26(29)13-14-45-31)17-34(3)16-22-5-9-24(10-6-22)49(40,41)47-20-30(37)38/h5-12,21,26-29,31,36H,13-20H2,1-4H3,(H,33,39)(H,37,38)(H,40,41)/t26-,27-,28+,29-,31+/m0/s1
• InChIKey: XSXABXZHDSOHSV-SQQOACJHSA-N
• XLogP: 1.60
• TPSA: 210.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.77
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic 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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic acid (CID 89111677) 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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic 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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic 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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic acid is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CN(C)Cc2ccc(P(=O)(O)OCC(=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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic acid?

The InChIKey is XSXABXZHDSOHSV-SQQOACJHSA-N. The full InChI is InChI=1S/C32H46N3O13PS/c1-21(2)15-35(50(42,43)25-11-7-23(44-4)8-12-25)18-28(36)27(33-32(39)48-29-19-46-31-26(29)13-14-45-31)17-34(3)16-22-5-9-24(10-6-22)49(40,41)47-20-30(37)38/h5-12,21,26-29,31,36H,13-20H2,1-4H3,(H,33,39)(H,37,38)(H,40,41)/t26-,27-,28+,29-,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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic 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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic acid has a molecular weight of 743.77 g/mol, XLogP of 1.60, 18 rotatable bonds, 4 hydrogen bond donors, and 12 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]-methylamino]methyl]phenyl]-hydroxyphosphoryl]oxyacetic acid is sourced from PubChem (CID 89111677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).