4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide

C27H55N3O10 — CID 90136236

About 4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide

4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide (PubChem CID 90136236) has the molecular formula C27H55N3O10 and a molecular weight of 581.75 g/mol. Its IUPAC name is 4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide.

Molecular Properties

• Compound Name: 4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide
• PubChem CID: 90136236
• Molecular Formula: C27H55N3O10
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.39
• IUPAC Name: 4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide
• SMILES: CC(CCCO)(CCCOO)CCCONCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1N
• InChI: InChI=1S/C27H55N3O10/c1-27(11-7-16-31,13-9-19-39-36)12-8-18-38-30-15-5-3-2-4-14-29-22(33)10-6-17-37-26-23(28)25(35)24(34)21(20-32)40-26/h21,23-26,30-32,34-36H,2-20,28H2,1H3,(H,29,33)
• InChIKey: CCMOLVQYRDSTHD-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 205.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide?

The IUPAC name of 4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide (CID 90136236) is 4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide.

What is the SMILES notation for 4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide?

The canonical SMILES for 4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide is CC(CCCO)(CCCOO)CCCONCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1N.

What is the InChIKey of 4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide?

The InChIKey is CCMOLVQYRDSTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N3O10/c1-27(11-7-16-31,13-9-19-39-36)12-8-18-38-30-15-5-3-2-4-14-29-22(33)10-6-17-37-26-23(28)25(35)24(34)21(20-32)40-26/h21,23-26,30-32,34-36H,2-20,28H2,1H3,(H,29,33).

What are the key properties of 4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide?

4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide has a molecular weight of 581.75 g/mol, XLogP of 0.58, 25 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-(3-hydroperoxypropyl)-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide is sourced from PubChem (CID 90136236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).