N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide

C25H49N3O6S — CID 59928998

About N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide

N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide (PubChem CID 59928998) has the molecular formula C25H49N3O6S and a molecular weight of 519.75 g/mol. Its IUPAC name is N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide.

Molecular Properties

• Compound Name: N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide
• PubChem CID: 59928998
• Molecular Formula: C25H49N3O6S
• Molecular Weight: 519.75 g/mol
• Exact Mass: 519.33
• IUPAC Name: N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide
• SMILES: CCCCCCCC(=O)NCCCCCC(=O)NCCCCCS[C@@H]1OC(CO)[C@H](O)C(O)C1N
• InChI: InChI=1S/C25H49N3O6S/c1-2-3-4-5-8-13-20(30)27-15-10-6-9-14-21(31)28-16-11-7-12-17-35-25-22(26)24(33)23(32)19(18-29)34-25/h19,22-25,29,32-33H,2-18,26H2,1H3,(H,27,30)(H,28,31)/t19?,22?,23-,24?,25-/m0/s1
• InChIKey: USHVVKIJQWAUCC-LANBQFEHSA-N
• XLogP: 1.81
• TPSA: 154.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.75
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide?

The IUPAC name of N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide (CID 59928998) is N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide.

What is the SMILES notation for N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide?

The canonical SMILES for N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide is CCCCCCCC(=O)NCCCCCC(=O)NCCCCCS[C@@H]1OC(CO)[C@H](O)C(O)C1N.

What is the InChIKey of N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide?

The InChIKey is USHVVKIJQWAUCC-LANBQFEHSA-N. The full InChI is InChI=1S/C25H49N3O6S/c1-2-3-4-5-8-13-20(30)27-15-10-6-9-14-21(31)28-16-11-7-12-17-35-25-22(26)24(33)23(32)19(18-29)34-25/h19,22-25,29,32-33H,2-18,26H2,1H3,(H,27,30)(H,28,31)/t19?,22?,23-,24?,25-/m0/s1.

What are the key properties of N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide?

N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide has a molecular weight of 519.75 g/mol, XLogP of 1.81, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-[(2S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylamino]-6-oxohexyl]octanamide is sourced from PubChem (CID 59928998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).