sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C20H30N2NaO20S4+ — CID 11274266

About sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 11274266) has the molecular formula C20H30N2NaO20S4+ and a molecular weight of 769.71 g/mol. Its IUPAC name is sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 11274266
• Molecular Formula: C20H30N2NaO20S4+
• Molecular Weight: 769.71 g/mol
• Exact Mass: 769.02
• IUPAC Name: sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CC(=O)N(CCc1ccccc1)CC(=O)NCCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.[Na+]
• InChI: InChI=1S/C20H30N2O20S4.Na/c1-13(23)22(9-7-14-5-3-2-4-6-14)11-16(24)21-8-10-37-20-19(42-46(34,35)36)18(41-45(31,32)33)17(40-44(28,29)30)15(39-20)12-38-43(25,26)27;/h2-6,15,17-20H,7-12H2,1H3,(H,21,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);/q;+1/t15-,17-,18+,19+,20-;/m1./s1
• InChIKey: PBSDXJMMXOUUBT-YAMQMQJWSA-N
• XLogP: -5.68
• TPSA: 322.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.71
LogP ≤ 5	-5.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 11274266) is sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The canonical SMILES for sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is CC(=O)N(CCc1ccccc1)CC(=O)NCCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.[Na+].

What is the InChIKey of sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The InChIKey is PBSDXJMMXOUUBT-YAMQMQJWSA-N. The full InChI is InChI=1S/C20H30N2O20S4.Na/c1-13(23)22(9-7-14-5-3-2-4-6-14)11-16(24)21-8-10-37-20-19(42-46(34,35)36)18(41-45(31,32)33)17(40-44(28,29)30)15(39-20)12-38-43(25,26)27;/h2-6,15,17-20H,7-12H2,1H3,(H,21,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);/q;+1/t15-,17-,18+,19+,20-;/m1./s1.

What are the key properties of sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 769.71 g/mol, XLogP of -5.68, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 11274266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).