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

C31H47FN2O5 — CID 24857031

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

(2S,4S,5S,7S)-5-amino-N-(2-fluorophenyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 24857031) has the molecular formula C31H47FN2O5 and a molecular weight of 546.72 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-(2-fluorophenyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-N-(2-fluorophenyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 24857031
• Molecular Formula: C31H47FN2O5
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.35
• IUPAC Name: (2S,4S,5S,7S)-5-amino-N-(2-fluorophenyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)Nc2ccccc2F)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C31H47FN2O5/c1-20(2)23(16-22-12-13-29(38-6)30(17-22)39-15-9-14-37-5)18-26(33)28(35)19-24(21(3)4)31(36)34-27-11-8-7-10-25(27)32/h7-8,10-13,17,20-21,23-24,26,28,35H,9,14-16,18-19,33H2,1-6H3,(H,34,36)/t23-,24-,26-,28-/m0/s1
• InChIKey: VQMMOEDEZMHMLU-HZTDRZKOSA-N
• XLogP: 5.44
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	5.44
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 (2S,4S,5S,7S)-5-amino-N-(2-fluorophenyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-5-amino-N-(2-fluorophenyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 24857031) is (2S,4S,5S,7S)-5-amino-N-(2-fluorophenyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

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

The canonical SMILES for (2S,4S,5S,7S)-5-amino-N-(2-fluorophenyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)Nc2ccccc2F)C(C)C)C(C)C)ccc1OC.

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

The InChIKey is VQMMOEDEZMHMLU-HZTDRZKOSA-N. The full InChI is InChI=1S/C31H47FN2O5/c1-20(2)23(16-22-12-13-29(38-6)30(17-22)39-15-9-14-37-5)18-26(33)28(35)19-24(21(3)4)31(36)34-27-11-8-7-10-25(27)32/h7-8,10-13,17,20-21,23-24,26,28,35H,9,14-16,18-19,33H2,1-6H3,(H,34,36)/t23-,24-,26-,28-/m0/s1.

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

(2S,4S,5S,7S)-5-amino-N-(2-fluorophenyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 546.72 g/mol, XLogP of 5.44, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-amino-N-(2-fluorophenyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 24857031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).