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

C24H48N6O11 — CID 159689476

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

2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide (PubChem CID 159689476) has the molecular formula C24H48N6O11 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
• PubChem CID: 159689476
• Molecular Formula: C24H48N6O11
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.34
• IUPAC Name: 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
• SMILES: NCCN(O)C(=O)C[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CNCCO)CC[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/C24H48N6O11/c25-3-5-30(37)16(33)8-11-7-14(27)22(41-23-13(26)2-1-12(38-23)9-29-4-6-31)20(36)21(11)40-24-19(35)17(28)18(34)15(10-32)39-24/h11-15,17-24,29,31-32,34-37H,1-10,25-28H2/t11-,12-,13+,14-,15+,17-,18+,19+,20+,21-,22?,23+,24+/m0/s1
• InChIKey: XOXMBUOYJPIYSV-NTUFORASSA-N
• XLogP: -5.79
• TPSA: 294.72 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	-5.79
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide (CID 159689476) is 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide.

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

The canonical SMILES for 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide is NCCN(O)C(=O)C[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CNCCO)CC[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 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?

The InChIKey is XOXMBUOYJPIYSV-NTUFORASSA-N. The full InChI is InChI=1S/C24H48N6O11/c25-3-5-30(37)16(33)8-11-7-14(27)22(41-23-13(26)2-1-12(38-23)9-29-4-6-31)20(36)21(11)40-24-19(35)17(28)18(34)15(10-32)39-24/h11-15,17-24,29,31-32,34-37H,1-10,25-28H2/t11-,12-,13+,14-,15+,17-,18+,19+,20+,21-,22?,23+,24+/m0/s1.

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

2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide has a molecular weight of 596.68 g/mol, XLogP of -5.79, 13 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide is sourced from PubChem (CID 159689476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).