N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide

C24H44F2N6O8 — CID 176524254

About N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide

N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide (PubChem CID 176524254) has the molecular formula C24H44F2N6O8 and a molecular weight of 582.65 g/mol. Its IUPAC name is N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide.

Molecular Properties

• Compound Name: N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide
• PubChem CID: 176524254
• Molecular Formula: C24H44F2N6O8
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.32
• IUPAC Name: N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide
• SMILES: [H]/N=C(/NC[C@@H]1CCC(N)[C@@H](OC2C(O)C(O[C@H]3OCC(C)(O)[C@H](C)C3O)[C@H](/N=C(/N)C(C)O)C[C@@H]2N)O1)C(F)F
• InChI: InChI=1S/C24H44F2N6O8/c1-9-15(34)23(37-8-24(9,3)36)40-18-14(32-20(29)10(2)33)6-13(28)17(16(18)35)39-22-12(27)5-4-11(38-22)7-31-21(30)19(25)26/h9-19,22-23,33-36H,4-8,27-28H2,1-3H3,(H2,29,32)(H2,30,31)/t9-,10?,11+,12?,13+,14-,15?,16?,17?,18?,22-,23-,24?/m1/s1
• InChIKey: HCYKYQQLKXIMLH-RBQQVBQUSA-N
• XLogP: -2.28
• TPSA: 244.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide?

The IUPAC name of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide (CID 176524254) is N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide.

What is the SMILES notation for N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide?

The canonical SMILES for N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide is [H]/N=C(/NC[C@@H]1CCC(N)[C@@H](OC2C(O)C(O[C@H]3OCC(C)(O)[C@H](C)C3O)[C@H](/N=C(/N)C(C)O)C[C@@H]2N)O1)C(F)F.

What is the InChIKey of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide?

The InChIKey is HCYKYQQLKXIMLH-RBQQVBQUSA-N. The full InChI is InChI=1S/C24H44F2N6O8/c1-9-15(34)23(37-8-24(9,3)36)40-18-14(32-20(29)10(2)33)6-13(28)17(16(18)35)39-22-12(27)5-4-11(38-22)7-31-21(30)19(25)26/h9-19,22-23,33-36H,4-8,27-28H2,1-3H3,(H2,29,32)(H2,30,31)/t9-,10?,11+,12?,13+,14-,15?,16?,17?,18?,22-,23-,24?/m1/s1.

What are the key properties of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide?

N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide has a molecular weight of 582.65 g/mol, XLogP of -2.28, 9 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(2,2-difluoroethanimidoyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanimidamide is sourced from PubChem (CID 176524254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).