(2S)-3-amino-N-[(1R,5S)-5-amino-4-[(2R,6R)-3-amino-6-(4-hydroxybutyl)oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide

C25H48N4O10 — CID 71288074

About (2S)-3-amino-N-[(1R,5S)-5-amino-4-[(2R,6R)-3-amino-6-(4-hydroxybutyl)oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide

(2S)-3-amino-N-[(1R,5S)-5-amino-4-[(2R,6R)-3-amino-6-(4-hydroxybutyl)oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (PubChem CID 71288074) has the molecular formula C25H48N4O10 and a molecular weight of 564.68 g/mol. Its IUPAC name is (2S)-3-amino-N-[(1R,5S)-5-amino-4-[(2R,6R)-3-amino-6-(4-hydroxybutyl)oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-3-amino-N-[(1R,5S)-5-amino-4-[(2R,6R)-3-amino-6-(4-hydroxybutyl)oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
• PubChem CID: 71288074
• Molecular Formula: C25H48N4O10
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.34
• IUPAC Name: (2S)-3-amino-N-[(1R,5S)-5-amino-4-[(2R,6R)-3-amino-6-(4-hydroxybutyl)oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
• SMILES: C[C@@H]1C(O)[C@@H](OC2C(O)C(O[C@H]3O[C@H](CCCCO)CCC3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CN)OCC1(C)O
• InChI: InChI=1S/C25H48N4O10/c1-12-18(32)24(36-11-25(12,2)35)39-21-16(29-22(34)17(31)10-26)9-15(28)20(19(21)33)38-23-14(27)7-6-13(37-23)5-3-4-8-30/h12-21,23-24,30-33,35H,3-11,26-28H2,1-2H3,(H,29,34)/t12-,13-,14?,15+,16-,17+,18?,19?,20?,21?,23-,24-,25?/m1/s1
• InChIKey: CEVPLVLOXXHAJN-WPTHDRCPSA-N
• XLogP: -3.25
• TPSA: 245.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-3-amino-N-[(1R,5S)-5-amino-4-[(2R,6R)-3-amino-6-(4-hydroxybutyl)oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (CID 71288074) is (2S)-3-amino-N-[(1R,5S)-5-amino-4-[(2R,6R)-3-amino-6-(4-hydroxybutyl)oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

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

The canonical SMILES for (2S)-3-amino-N-[(1R,5S)-5-amino-4-[(2R,6R)-3-amino-6-(4-hydroxybutyl)oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is C[C@@H]1C(O)[C@@H](OC2C(O)C(O[C@H]3O[C@H](CCCCO)CCC3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CN)OCC1(C)O.

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

The InChIKey is CEVPLVLOXXHAJN-WPTHDRCPSA-N. The full InChI is InChI=1S/C25H48N4O10/c1-12-18(32)24(36-11-25(12,2)35)39-21-16(29-22(34)17(31)10-26)9-15(28)20(19(21)33)38-23-14(27)7-6-13(37-23)5-3-4-8-30/h12-21,23-24,30-33,35H,3-11,26-28H2,1-2H3,(H,29,34)/t12-,13-,14?,15+,16-,17+,18?,19?,20?,21?,23-,24-,25?/m1/s1.

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

(2S)-3-amino-N-[(1R,5S)-5-amino-4-[(2R,6R)-3-amino-6-(4-hydroxybutyl)oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide has a molecular weight of 564.68 g/mol, XLogP of -3.25, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-N-[(1R,5S)-5-amino-4-[(2R,6R)-3-amino-6-(4-hydroxybutyl)oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is sourced from PubChem (CID 71288074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).