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

C32H49FN2O5 — CID 70820046

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

(2R,4S,5S,7S)-5-amino-2-ethyl-N-[2-(3-fluorophenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide (PubChem CID 70820046) has the molecular formula C32H49FN2O5 and a molecular weight of 560.75 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-2-ethyl-N-[2-(3-fluorophenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide.

Molecular Properties

• Compound Name: (2R,4S,5S,7S)-5-amino-2-ethyl-N-[2-(3-fluorophenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide
• PubChem CID: 70820046
• Molecular Formula: C32H49FN2O5
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.36
• IUPAC Name: (2R,4S,5S,7S)-5-amino-2-ethyl-N-[2-(3-fluorophenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide
• SMILES: CC[C@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(=O)NCCc1cccc(F)c1
• InChI: InChI=1S/C32H49FN2O5/c1-6-25(32(37)35-14-13-23-9-7-10-27(33)18-23)21-29(36)28(34)20-26(22(2)3)17-24-11-12-30(39-5)31(19-24)40-16-8-15-38-4/h7,9-12,18-19,22,25-26,28-29,36H,6,8,13-17,20-21,34H2,1-5H3,(H,35,37)/t25-,26+,28+,29+/m1/s1
• InChIKey: HJEDCAKQIBERFO-JMZGFNRRSA-N
• XLogP: 4.92
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	4.92
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-2-ethyl-N-[2-(3-fluorophenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide?

The IUPAC name of (2R,4S,5S,7S)-5-amino-2-ethyl-N-[2-(3-fluorophenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide (CID 70820046) is (2R,4S,5S,7S)-5-amino-2-ethyl-N-[2-(3-fluorophenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide.

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

The canonical SMILES for (2R,4S,5S,7S)-5-amino-2-ethyl-N-[2-(3-fluorophenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide is CC[C@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(=O)NCCc1cccc(F)c1.

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

The InChIKey is HJEDCAKQIBERFO-JMZGFNRRSA-N. The full InChI is InChI=1S/C32H49FN2O5/c1-6-25(32(37)35-14-13-23-9-7-10-27(33)18-23)21-29(36)28(34)20-26(22(2)3)17-24-11-12-30(39-5)31(19-24)40-16-8-15-38-4/h7,9-12,18-19,22,25-26,28-29,36H,6,8,13-17,20-21,34H2,1-5H3,(H,35,37)/t25-,26+,28+,29+/m1/s1.

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

(2R,4S,5S,7S)-5-amino-2-ethyl-N-[2-(3-fluorophenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide has a molecular weight of 560.75 g/mol, XLogP of 4.92, 19 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-2-ethyl-N-[2-(3-fluorophenyl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide is sourced from PubChem (CID 70820046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).