4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide

C23H48N4O7 — CID 123205902

About 4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide

4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide (PubChem CID 123205902) has the molecular formula C23H48N4O7 and a molecular weight of 492.66 g/mol. Its IUPAC name is 4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide.

Molecular Properties

• Compound Name: 4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide
• PubChem CID: 123205902
• Molecular Formula: C23H48N4O7
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.35
• IUPAC Name: 4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide
• SMILES: CCC(N)(CC)NC(CC(C)C(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)C(CC)(CC)NC
• InChI: InChI=1S/C23H48N4O7/c1-7-22(8-2,25-6)20(33)15(27-23(24,9-3)10-4)11-14(5)21(34)26-12-16(29)18(31)19(32)17(30)13-28/h14-19,25,27-32H,7-13,24H2,1-6H3,(H,26,34)
• InChIKey: RNGDRUQTUQJJHC-UHFFFAOYSA-N
• XLogP: -1.65
• TPSA: 197.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide?

The IUPAC name of 4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide (CID 123205902) is 4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide.

What is the SMILES notation for 4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide?

The canonical SMILES for 4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide is CCC(N)(CC)NC(CC(C)C(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)C(CC)(CC)NC.

What is the InChIKey of 4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide?

The InChIKey is RNGDRUQTUQJJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N4O7/c1-7-22(8-2,25-6)20(33)15(27-23(24,9-3)10-4)11-14(5)21(34)26-12-16(29)18(31)19(32)17(30)13-28/h14-19,25,27-32H,7-13,24H2,1-6H3,(H,26,34).

What are the key properties of 4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide?

4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide has a molecular weight of 492.66 g/mol, XLogP of -1.65, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-aminopentan-3-ylamino)-6-ethyl-2-methyl-6-(methylamino)-5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)octanamide is sourced from PubChem (CID 123205902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).