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

C18H25F2N3O6 — CID 118736932

IUPAC(2R,3R,4R,5R,6R)-5-acetamido-4-amino-N-benzyl-2,3-difluoro-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)NCc2ccccc2)O[C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H25F2N3O6/c1-9(25)23-13-12(21)16(19)18(20,29-15(13)14(27)11(26)8-24)17(28)22-7-10-5-3-2-4-6-10/h2-6,11-16,24,26-27H,7-8,21H2,1H3,(H,22,28)(H,23,25)/t11-,12-,13-,14-,15-,16-,18-/m1/s1
InChIKeyFILSDKOAKBMWFQ-QZNQKGLUSA-N
MW417.41 g/mol
LogP-1.75
Rot. Bonds7

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

(2R,3R,4R,5R,6R)-5-acetamido-4-amino-N-benzyl-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide (PubChem CID 118736932) has the molecular formula C18H25F2N3O6 and a molecular weight of 417.41 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-5-acetamido-4-amino-N-benzyl-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-5-acetamido-4-amino-N-benzyl-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
PubChem CID118736932
Molecular FormulaC18H25F2N3O6
Molecular Weight417.41 g/mol
Exact Mass417.17
IUPAC Name(2R,3R,4R,5R,6R)-5-acetamido-4-amino-N-benzyl-2,3-difluoro-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)NCc2ccccc2)O[C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H25F2N3O6/c1-9(25)23-13-12(21)16(19)18(20,29-15(13)14(27)11(26)8-24)17(28)22-7-10-5-3-2-4-6-10/h2-6,11-16,24,26-27H,7-8,21H2,1H3,(H,22,28)(H,23,25)/t11-,12-,13-,14-,15-,16-,18-/m1/s1
InChIKeyFILSDKOAKBMWFQ-QZNQKGLUSA-N
XLogP-1.75
TPSA154.14 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 5-1.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5R,6R)-5-acetamido-4-amino-N-benzyl-2,3-difluoro-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-N-benzyl-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?
The IUPAC name of (2R,3R,4R,5R,6R)-5-acetamido-4-amino-N-benzyl-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide (CID 118736932) is (2R,3R,4R,5R,6R)-5-acetamido-4-amino-N-benzyl-2,3-difluoro-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-N-benzyl-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?
The canonical SMILES for (2R,3R,4R,5R,6R)-5-acetamido-4-amino-N-benzyl-2,3-difluoro-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)NCc2ccccc2)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-N-benzyl-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?
The InChIKey is FILSDKOAKBMWFQ-QZNQKGLUSA-N. The full InChI is InChI=1S/C18H25F2N3O6/c1-9(25)23-13-12(21)16(19)18(20,29-15(13)14(27)11(26)8-24)17(28)22-7-10-5-3-2-4-6-10/h2-6,11-16,24,26-27H,7-8,21H2,1H3,(H,22,28)(H,23,25)/t11-,12-,13-,14-,15-,16-,18-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-5-acetamido-4-amino-N-benzyl-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?
(2R,3R,4R,5R,6R)-5-acetamido-4-amino-N-benzyl-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide has a molecular weight of 417.41 g/mol, XLogP of -1.75, 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-N-benzyl-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide is sourced from PubChem (CID 118736932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).