(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide

C27H48N2O6 — CID 10051534

About (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide

(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide (PubChem CID 10051534) has the molecular formula C27H48N2O6 and a molecular weight of 496.69 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide.

Molecular Properties

• Compound Name: (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide
• PubChem CID: 10051534
• Molecular Formula: C27H48N2O6
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.35
• IUPAC Name: (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide
• SMILES: COCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
• InChI: InChI=1S/C27H48N2O6/c1-19(2)22(16-21-9-10-25(34-6)26(17-21)35-14-8-13-33-5)18-23(28)24(30)15-20(3)27(31)29-11-7-12-32-4/h9-10,17,19-20,22-24,30H,7-8,11-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1
• InChIKey: GAQKDGUJLINCJE-KAMZKSLDSA-N
• XLogP: 3.18
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	3.18
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 (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide?

The IUPAC name of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide (CID 10051534) is (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide.

What is the SMILES notation for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide?

The canonical SMILES for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide is COCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.

What is the InChIKey of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide?

The InChIKey is GAQKDGUJLINCJE-KAMZKSLDSA-N. The full InChI is InChI=1S/C27H48N2O6/c1-19(2)22(16-21-9-10-25(34-6)26(17-21)35-14-8-13-33-5)18-23(28)24(30)15-20(3)27(31)29-11-7-12-32-4/h9-10,17,19-20,22-24,30H,7-8,11-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1.

What are the key properties of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide?

(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide has a molecular weight of 496.69 g/mol, XLogP of 3.18, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(3-methoxypropyl)-2,8-dimethylnonanamide is sourced from PubChem (CID 10051534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).