(2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide

C18H24F3N3O6 — CID 118736816

IUPAC(2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
SMILESCC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)NCc2cccc(F)c2)O[C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H24F3N3O6/c1-8(26)24-13-12(22)16(20)18(21,30-15(13)14(28)11(27)7-25)17(29)23-6-9-3-2-4-10(19)5-9/h2-5,11-16,25,27-28H,6-7,22H2,1H3,(H,23,29)(H,24,26)/t11-,12-,13-,14-,15-,16-,18-/m1/s1
InChIKeyJDXGCTHOZHKAFE-QZNQKGLUSA-N
MW435.40 g/mol
LogP-1.61
Rot. Bonds7

About (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide

(2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide (PubChem CID 118736816) has the molecular formula C18H24F3N3O6 and a molecular weight of 435.40 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
PubChem CID118736816
Molecular FormulaC18H24F3N3O6
Molecular Weight435.40 g/mol
Exact Mass435.16
IUPAC Name(2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
SMILESCC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)NCc2cccc(F)c2)O[C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H24F3N3O6/c1-8(26)24-13-12(22)16(20)18(21,30-15(13)14(28)11(27)7-25)17(29)23-6-9-3-2-4-10(19)5-9/h2-5,11-16,25,27-28H,6-7,22H2,1H3,(H,23,29)(H,24,26)/t11-,12-,13-,14-,15-,16-,18-/m1/s1
InChIKeyJDXGCTHOZHKAFE-QZNQKGLUSA-N
XLogP-1.61
TPSA154.14 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 5-1.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?
The IUPAC name of (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide (CID 118736816) is (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?
The canonical SMILES for (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide is CC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)NCc2cccc(F)c2)O[C@H]1[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?
The InChIKey is JDXGCTHOZHKAFE-QZNQKGLUSA-N. The full InChI is InChI=1S/C18H24F3N3O6/c1-8(26)24-13-12(22)16(20)18(21,30-15(13)14(28)11(27)7-25)17(29)23-6-9-3-2-4-10(19)5-9/h2-5,11-16,25,27-28H,6-7,22H2,1H3,(H,23,29)(H,24,26)/t11-,12-,13-,14-,15-,16-,18-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?
(2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide has a molecular weight of 435.40 g/mol, XLogP of -1.61, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide is sourced from PubChem (CID 118736816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).