4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide

C24H46F2N6O13 — CID 67818890

About 4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide

4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide (PubChem CID 67818890) has the molecular formula C24H46F2N6O13 and a molecular weight of 664.66 g/mol. Its IUPAC name is 4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide.

Molecular Properties

• Compound Name: 4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
• PubChem CID: 67818890
• Molecular Formula: C24H46F2N6O13
• Molecular Weight: 664.66 g/mol
• Exact Mass: 664.31
• IUPAC Name: 4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
• SMILES: NCC(F)(F)C(O)C(=O)N[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CNCCO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
• InChI: InChI=1S/C24H46F2N6O13/c25-24(26,6-27)20(40)21(41)32-8-3-7(28)18(44-22-12(30)15(37)14(36)9(42-22)4-31-1-2-33)17(39)19(8)45-23-16(38)11(29)13(35)10(5-34)43-23/h7-20,22-23,31,33-40H,1-6,27-30H2,(H,32,41)/t7-,8+,9+,10+,11-,12+,13+,14+,15+,16+,17-,18?,19-,20?,22+,23+/m0/s1
• InChIKey: ZUMCVWZHLVEFTJ-JAFJDEDZSA-N
• XLogP: -8.59
• TPSA: 343.97 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.66
LogP ≤ 5	-8.59
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

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-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The IUPAC name of 4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide (CID 67818890) is 4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide.

What is the SMILES notation for 4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The canonical SMILES for 4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide is NCC(F)(F)C(O)C(=O)N[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CNCCO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.

What is the InChIKey of 4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

The InChIKey is ZUMCVWZHLVEFTJ-JAFJDEDZSA-N. The full InChI is InChI=1S/C24H46F2N6O13/c25-24(26,6-27)20(40)21(41)32-8-3-7(28)18(44-22-12(30)15(37)14(36)9(42-22)4-31-1-2-33)17(39)19(8)45-23-16(38)11(29)13(35)10(5-34)43-23/h7-20,22-23,31,33-40H,1-6,27-30H2,(H,32,41)/t7-,8+,9+,10+,11-,12+,13+,14+,15+,16+,17-,18?,19-,20?,22+,23+/m0/s1.

What are the key properties of 4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?

4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide has a molecular weight of 664.66 g/mol, XLogP of -8.59, 13 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide is sourced from PubChem (CID 67818890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).