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

C26H46N2O5 — CID 10253996

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

(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2,8-dimethylnonanamide (PubChem CID 10253996) has the molecular formula C26H46N2O5 and a molecular weight of 466.66 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2,8-dimethylnonanamide.

Molecular Properties

• Compound Name: (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2,8-dimethylnonanamide
• PubChem CID: 10253996
• Molecular Formula: C26H46N2O5
• Molecular Weight: 466.66 g/mol
• Exact Mass: 466.34
• IUPAC Name: (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2,8-dimethylnonanamide
• SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCOC)c1)C(C)C
• InChI: InChI=1S/C26H46N2O5/c1-7-8-11-28-26(30)19(4)14-23(29)22(27)17-21(18(2)3)15-20-9-10-24(32-6)25(16-20)33-13-12-31-5/h9-10,16,18-19,21-23,29H,7-8,11-15,17,27H2,1-6H3,(H,28,30)/t19-,21+,22+,23+/m1/s1
• InChIKey: QTGWOPLHUYATRN-SWUCNREESA-N
• XLogP: 3.56
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.66
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-N-butyl-4-hydroxy-7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2,8-dimethylnonanamide?

The IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2,8-dimethylnonanamide (CID 10253996) is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2,8-dimethylnonanamide.

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

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

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

The InChIKey is QTGWOPLHUYATRN-SWUCNREESA-N. The full InChI is InChI=1S/C26H46N2O5/c1-7-8-11-28-26(30)19(4)14-23(29)22(27)17-21(18(2)3)15-20-9-10-24(32-6)25(16-20)33-13-12-31-5/h9-10,16,18-19,21-23,29H,7-8,11-15,17,27H2,1-6H3,(H,28,30)/t19-,21+,22+,23+/m1/s1.

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

(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2,8-dimethylnonanamide has a molecular weight of 466.66 g/mol, XLogP of 3.56, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2,8-dimethylnonanamide is sourced from PubChem (CID 10253996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).