N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide

C25H44N2O6 — CID 68576305

About N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide

N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide (PubChem CID 68576305) has the molecular formula C25H44N2O6 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide
• PubChem CID: 68576305
• Molecular Formula: C25H44N2O6
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.32
• IUPAC Name: N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(C)(C)OC)C(C)C)ccc1OC
• InChI: InChI=1S/C25H44N2O6/c1-17(2)19(15-20(26)21(28)16-27-24(29)25(3,4)32-7)13-18-9-10-22(31-6)23(14-18)33-12-8-11-30-5/h9-10,14,17,19-21,28H,8,11-13,15-16,26H2,1-7H3,(H,27,29)/t19-,20-,21-/m0/s1
• InChIKey: FEDZRBUBPUQGLB-ACRUOGEOSA-N
• XLogP: 2.54
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide?

The IUPAC name of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide (CID 68576305) is N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide.

What is the SMILES notation for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide?

The canonical SMILES for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(C)(C)OC)C(C)C)ccc1OC.

What is the InChIKey of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide?

The InChIKey is FEDZRBUBPUQGLB-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H44N2O6/c1-17(2)19(15-20(26)21(28)16-27-24(29)25(3,4)32-7)13-18-9-10-22(31-6)23(14-18)33-12-8-11-30-5/h9-10,14,17,19-21,28H,8,11-13,15-16,26H2,1-7H3,(H,27,29)/t19-,20-,21-/m0/s1.

What are the key properties of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide?

N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide has a molecular weight of 468.64 g/mol, XLogP of 2.54, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 68576305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).