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

C25H26ClF2N2O9- — CID 91929963

IUPAC(2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O
InChIInChI=1S/C25H27ClF2N2O9/c1-12(31)30-20-17(32)9-25(24(36)37,38-11-14-3-2-4-16(27)19(14)28)39-22(20)21(34)18(33)10-29-23(35)13-5-7-15(26)8-6-13/h2-8,17-18,20-22,32-34H,9-11H2,1H3,(H,29,35)(H,30,31)(H,36,37)/p-1/t17-,18-,20+,21+,22+,25-/m0/s1
InChIKeyIGZLRQXNEQQMCR-JICKDSIQSA-M
MW571.94 g/mol
LogP-0.61
Rot. Bonds10

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

(2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate (PubChem CID 91929963) has the molecular formula C25H26ClF2N2O9- and a molecular weight of 571.94 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate
PubChem CID91929963
Molecular FormulaC25H26ClF2N2O9-
Molecular Weight571.94 g/mol
Exact Mass571.13
IUPAC Name(2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O
InChIInChI=1S/C25H27ClF2N2O9/c1-12(31)30-20-17(32)9-25(24(36)37,38-11-14-3-2-4-16(27)19(14)28)39-22(20)21(34)18(33)10-29-23(35)13-5-7-15(26)8-6-13/h2-8,17-18,20-22,32-34H,9-11H2,1H3,(H,29,35)(H,30,31)(H,36,37)/p-1/t17-,18-,20+,21+,22+,25-/m0/s1
InChIKeyIGZLRQXNEQQMCR-JICKDSIQSA-M
XLogP-0.61
TPSA177.48 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.94
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate?
The IUPAC name of (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate (CID 91929963) is (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate.
What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate?
The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate is CC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O.
What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate?
The InChIKey is IGZLRQXNEQQMCR-JICKDSIQSA-M. The full InChI is InChI=1S/C25H27ClF2N2O9/c1-12(31)30-20-17(32)9-25(24(36)37,38-11-14-3-2-4-16(27)19(14)28)39-22(20)21(34)18(33)10-29-23(35)13-5-7-15(26)8-6-13/h2-8,17-18,20-22,32-34H,9-11H2,1H3,(H,29,35)(H,30,31)(H,36,37)/p-1/t17-,18-,20+,21+,22+,25-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate?
(2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate has a molecular weight of 571.94 g/mol, XLogP of -0.61, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 91929963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).