6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide

C42H77N7O17 — CID 155322235

About 6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide

6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide (PubChem CID 155322235) has the molecular formula C42H77N7O17 and a molecular weight of 952.11 g/mol. Its IUPAC name is 6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide.

Molecular Properties

• Compound Name: 6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide
• PubChem CID: 155322235
• Molecular Formula: C42H77N7O17
• Molecular Weight: 952.11 g/mol
• Exact Mass: 951.54
• IUPAC Name: 6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide
• SMILES: COCCNCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C42H77N7O17/c1-26(52)47-34-38(59)36(57)29(23-50)65-41(34)63-20-11-5-7-15-33(56)49-28(40(61)45-18-9-4-6-14-32(55)46-25-43-19-22-62-3)13-8-10-17-44-31(54)16-12-21-64-42-35(48-27(2)53)39(60)37(58)30(24-51)66-42/h28-30,34-39,41-43,50-51,57-60H,4-25H2,1-3H3,(H,44,54)(H,45,61)(H,46,55)(H,47,52)(H,48,53)(H,49,56)
• InChIKey: UODSFHHEHFATRK-UHFFFAOYSA-N
• XLogP: -3.99
• TPSA: 354.16 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.11
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide?

The IUPAC name of 6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide (CID 155322235) is 6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide.

What is the SMILES notation for 6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide?

The canonical SMILES for 6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide is COCCNCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of 6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide?

The InChIKey is UODSFHHEHFATRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H77N7O17/c1-26(52)47-34-38(59)36(57)29(23-50)65-41(34)63-20-11-5-7-15-33(56)49-28(40(61)45-18-9-4-6-14-32(55)46-25-43-19-22-62-3)13-8-10-17-44-31(54)16-12-21-64-42-35(48-27(2)53)39(60)37(58)30(24-51)66-42/h28-30,34-39,41-43,50-51,57-60H,4-25H2,1-3H3,(H,44,54)(H,45,61)(H,46,55)(H,47,52)(H,48,53)(H,49,56).

What are the key properties of 6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide?

6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide has a molecular weight of 952.11 g/mol, XLogP of -3.99, 34 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide is sourced from PubChem (CID 155322235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).