sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate

C25H23ClF5N2NaO9 — CID 46232446

About sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate

sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate (PubChem CID 46232446) has the molecular formula C25H23ClF5N2NaO9 and a molecular weight of 648.90 g/mol. Its IUPAC name is sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate
• PubChem CID: 46232446
• Molecular Formula: C25H23ClF5N2NaO9
• Molecular Weight: 648.90 g/mol
• Exact Mass: 648.09
• IUPAC Name: sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate
• SMILES: CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2c(F)c(F)c(F)c(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+]
• InChI: InChI=1S/C25H24ClF5N2O9.Na/c1-9(34)33-20-13(35)6-25(24(39)40,41-8-12-15(27)17(29)19(31)18(30)16(12)28)42-22(20)21(37)14(36)7-32-23(38)10-2-4-11(26)5-3-10;/h2-5,13-14,20-22,35-37H,6-8H2,1H3,(H,32,38)(H,33,34)(H,39,40);/q;+1/p-1/t13-,14+,20+,21-,22+,25+;/m0./s1
• InChIKey: YLEWMFZCDABEJQ-YMIMNWNHSA-M
• XLogP: -3.19
• TPSA: 177.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.90
LogP ≤ 5	-3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate?

The IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate (CID 46232446) is sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate.

What is the SMILES notation for sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate?

The canonical SMILES for sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate is CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2c(F)c(F)c(F)c(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+].

What is the InChIKey of sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate?

The InChIKey is YLEWMFZCDABEJQ-YMIMNWNHSA-M. The full InChI is InChI=1S/C25H24ClF5N2O9.Na/c1-9(34)33-20-13(35)6-25(24(39)40,41-8-12-15(27)17(29)19(31)18(30)16(12)28)42-22(20)21(37)14(36)7-32-23(38)10-2-4-11(26)5-3-10;/h2-5,13-14,20-22,35-37H,6-8H2,1H3,(H,32,38)(H,33,34)(H,39,40);/q;+1/p-1/t13-,14+,20+,21-,22+,25+;/m0./s1.

What are the key properties of sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate?

sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate has a molecular weight of 648.90 g/mol, XLogP of -3.19, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate is sourced from PubChem (CID 46232446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).