sodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate

C25H26F3N2NaO9 — CID 56663485

IUPACsodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate
SMILESO=C(CF)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIInChI=1S/C25H27F3N2O9.Na/c26-10-18(33)30-20-16(31)9-25(24(36)37,38-12-14-7-4-8-15(27)19(14)28)39-22(20)21(34)17(32)11-29-23(35)13-5-2-1-3-6-13;/h1-8,16-17,20-22,31-32,34H,9-12H2,(H,29,35)(H,30,33)(H,36,37);/q;+1/p-1/t16-,17+,20+,21+,22+,25+;/m0./s1
InChIKeyNSHDGPMFHIZMSS-QWNWARSQSA-M
MW578.47 g/mol
LogP-4.31
Rot. Bonds11

About sodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate

sodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate (PubChem CID 56663485) has the molecular formula C25H26F3N2NaO9 and a molecular weight of 578.47 g/mol. Its IUPAC name is sodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate
PubChem CID56663485
Molecular FormulaC25H26F3N2NaO9
Molecular Weight578.47 g/mol
Exact Mass578.15
IUPAC Namesodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate
SMILESO=C(CF)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIInChI=1S/C25H27F3N2O9.Na/c26-10-18(33)30-20-16(31)9-25(24(36)37,38-12-14-7-4-8-15(27)19(14)28)39-22(20)21(34)17(32)11-29-23(35)13-5-2-1-3-6-13;/h1-8,16-17,20-22,31-32,34H,9-12H2,(H,29,35)(H,30,33)(H,36,37);/q;+1/p-1/t16-,17+,20+,21+,22+,25+;/m0./s1
InChIKeyNSHDGPMFHIZMSS-QWNWARSQSA-M
XLogP-4.31
TPSA177.48 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.47
LogP ≤ 5-4.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze sodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate?
The IUPAC name of sodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate (CID 56663485) is sodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate?
The canonical SMILES for sodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate is O=C(CF)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+].
What is the InChIKey of sodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate?
The InChIKey is NSHDGPMFHIZMSS-QWNWARSQSA-M. The full InChI is InChI=1S/C25H27F3N2O9.Na/c26-10-18(33)30-20-16(31)9-25(24(36)37,38-12-14-7-4-8-15(27)19(14)28)39-22(20)21(34)17(32)11-29-23(35)13-5-2-1-3-6-13;/h1-8,16-17,20-22,31-32,34H,9-12H2,(H,29,35)(H,30,33)(H,36,37);/q;+1/p-1/t16-,17+,20+,21+,22+,25+;/m0./s1.
What are the key properties of sodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate?
sodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate has a molecular weight of 578.47 g/mol, XLogP of -4.31, 11 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)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 56663485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).