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

C₃₃H₅₁FN₂O₅ — CID 143053861

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

(2S,4S,5S,7S)-5-amino-2-butan-2-yl-N-[(4-fluorophenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide (PubChem CID 143053861) has the molecular formula C₃₃H₅₁FN₂O₅ and a molecular weight of 574.78 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-2-butan-2-yl-N-[(4-fluorophenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-2-butan-2-yl-N-[(4-fluorophenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide
• PubChem CID: 143053861
• Molecular Formula: C₃₃H₅₁FN₂O₅
• Molecular Weight: 574.78 g/mol
• Exact Mass: 574.38
• IUPAC Name: (2S,4S,5S,7S)-5-amino-2-butan-2-yl-N-[(4-fluorophenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide
• SMILES: CCC(C)[C@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C33H51FN2O5/c1-7-23(4)28(33(38)36-21-24-9-12-27(34)13-10-24)20-30(37)29(35)19-26(22(2)3)17-25-11-14-31(40-6)32(18-25)41-16-8-15-39-5/h9-14,18,22-23,26,28-30,37H,7-8,15-17,19-21,35H2,1-6H3,(H,36,38)/t23?,26-,28-,29-,30-/m0/s1
• InChIKey: COXYXYHOHZSPHY-DXNHQLGUSA-N
• XLogP: 5.51
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	5.51
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-2-butan-2-yl-N-[(4-fluorophenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-5-amino-2-butan-2-yl-N-[(4-fluorophenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide (CID 143053861) is (2S,4S,5S,7S)-5-amino-2-butan-2-yl-N-[(4-fluorophenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide.

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

The canonical SMILES for (2S,4S,5S,7S)-5-amino-2-butan-2-yl-N-[(4-fluorophenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide is CCC(C)[C@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(=O)NCc1ccc(F)cc1.

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

The InChIKey is COXYXYHOHZSPHY-DXNHQLGUSA-N. The full InChI is InChI=1S/C33H51FN2O5/c1-7-23(4)28(33(38)36-21-24-9-12-27(34)13-10-24)20-30(37)29(35)19-26(22(2)3)17-25-11-14-31(40-6)32(18-25)41-16-8-15-39-5/h9-14,18,22-23,26,28-30,37H,7-8,15-17,19-21,35H2,1-6H3,(H,36,38)/t23?,26-,28-,29-,30-/m0/s1.

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

(2S,4S,5S,7S)-5-amino-2-butan-2-yl-N-[(4-fluorophenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide has a molecular weight of 574.78 g/mol, XLogP of 5.51, 19 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-2-butan-2-yl-N-[(4-fluorophenyl)methyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methylnonanamide is sourced from PubChem (CID 143053861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143053861 — identifiers, structure, computed properties (public domain)

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