4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide

C25H47F2N5O13 — CID 77401071

About 4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide

4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide (PubChem CID 77401071) has the molecular formula C25H47F2N5O13 and a molecular weight of 663.67 g/mol. Its IUPAC name is 4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide.

Molecular Properties

• Compound Name: 4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
• PubChem CID: 77401071
• Molecular Formula: C25H47F2N5O13
• Molecular Weight: 663.67 g/mol
• Exact Mass: 663.31
• IUPAC Name: 4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
• SMILES: CNC1C(O)C(OC2C(NC(=O)C(O)C(F)(F)CN)CC(N)C(OC3OC(CNCCO)C(O)C(O)C3O)C2O)OCC1(C)O
• InChI: InChI=1S/C25H47F2N5O13/c1-24(41)8-42-22(16(38)19(24)30-2)45-18-10(32-21(40)20(39)25(26,27)7-28)5-9(29)17(15(18)37)44-23-14(36)13(35)12(34)11(43-23)6-31-3-4-33/h9-20,22-23,30-31,33-39,41H,3-8,28-29H2,1-2H3,(H,32,40)
• InChIKey: XGWLVPNGOZXDBW-UHFFFAOYSA-N
• XLogP: -7.27
• TPSA: 303.96 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.67
LogP ≤ 5	-7.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The IUPAC name of 4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide (CID 77401071) is 4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide.

What is the SMILES notation for 4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The canonical SMILES for 4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide is CNC1C(O)C(OC2C(NC(=O)C(O)C(F)(F)CN)CC(N)C(OC3OC(CNCCO)C(O)C(O)C3O)C2O)OCC1(C)O.

What is the InChIKey of 4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The InChIKey is XGWLVPNGOZXDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47F2N5O13/c1-24(41)8-42-22(16(38)19(24)30-2)45-18-10(32-21(40)20(39)25(26,27)7-28)5-9(29)17(15(18)37)44-23-14(36)13(35)12(34)11(43-23)6-31-3-4-33/h9-20,22-23,30-31,33-39,41H,3-8,28-29H2,1-2H3,(H,32,40).

What are the key properties of 4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide has a molecular weight of 663.67 g/mol, XLogP of -7.27, 13 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[5-amino-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide is sourced from PubChem (CID 77401071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).