(2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid

C32H45N2O14PS — CID 16729926

About (2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid

(2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 16729926) has the molecular formula C32H45N2O14PS and a molecular weight of 744.75 g/mol. Its IUPAC name is (2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 16729926
• Molecular Formula: C32H45N2O14PS
• Molecular Weight: 744.75 g/mol
• Exact Mass: 744.23
• IUPAC Name: (2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(O)O[C@@H](C)C(=O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(CO)cc1
• InChI: InChI=1S/C32H45N2O14PS/c1-20(2)15-34(50(42,43)25-10-6-23(17-35)7-11-25)16-28(36)27(33-32(39)47-29-18-45-31-26(29)12-13-44-31)14-22-4-8-24(9-5-22)46-19-49(40,41)48-21(3)30(37)38/h4-11,20-21,26-29,31,35-36H,12-19H2,1-3H3,(H,33,39)(H,37,38)(H,40,41)/t21-,26-,27-,28+,29-,31+/m0/s1
• InChIKey: XECXEZURLRSZNI-VEMCWTNPSA-N
• XLogP: 2.30
• TPSA: 227.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.75
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
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 (2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid (CID 16729926) is (2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(O)O[C@@H](C)C(=O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(CO)cc1.

What is the InChIKey of (2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is XECXEZURLRSZNI-VEMCWTNPSA-N. The full InChI is InChI=1S/C32H45N2O14PS/c1-20(2)15-34(50(42,43)25-10-6-23(17-35)7-11-25)16-28(36)27(33-32(39)47-29-18-45-31-26(29)12-13-44-31)14-22-4-8-24(9-5-22)46-19-49(40,41)48-21(3)30(37)38/h4-11,20-21,26-29,31,35-36H,12-19H2,1-3H3,(H,33,39)(H,37,38)(H,40,41)/t21-,26-,27-,28+,29-,31+/m0/s1.

What are the key properties of (2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid?

(2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 744.75 g/mol, XLogP of 2.30, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 16729926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).