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

C32H50N2O6 — CID 24857113

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(4-methoxyphenyl)-8-methyl-2-propan-2-ylnonanamide (PubChem CID 24857113) has the molecular formula C32H50N2O6 and a molecular weight of 558.76 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(4-methoxyphenyl)-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(4-methoxyphenyl)-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 24857113
• Molecular Formula: C32H50N2O6
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.37
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(4-methoxyphenyl)-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)Nc2ccc(OC)cc2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C32H50N2O6/c1-21(2)24(17-23-9-14-30(39-7)31(18-23)40-16-8-15-37-5)19-28(33)29(35)20-27(22(3)4)32(36)34-25-10-12-26(38-6)13-11-25/h9-14,18,21-22,24,27-29,35H,8,15-17,19-20,33H2,1-7H3,(H,34,36)/t24-,27-,28-,29-/m0/s1
• InChIKey: GRKKZCXKZXLGPZ-JSRHHAARSA-N
• XLogP: 5.31
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	5.31
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 (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(4-methoxyphenyl)-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(4-methoxyphenyl)-8-methyl-2-propan-2-ylnonanamide (CID 24857113) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(4-methoxyphenyl)-8-methyl-2-propan-2-ylnonanamide.

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

The canonical SMILES for (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(4-methoxyphenyl)-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)Nc2ccc(OC)cc2)C(C)C)C(C)C)ccc1OC.

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

The InChIKey is GRKKZCXKZXLGPZ-JSRHHAARSA-N. The full InChI is InChI=1S/C32H50N2O6/c1-21(2)24(17-23-9-14-30(39-7)31(18-23)40-16-8-15-37-5)19-28(33)29(35)20-27(22(3)4)32(36)34-25-10-12-26(38-6)13-11-25/h9-14,18,21-22,24,27-29,35H,8,15-17,19-20,33H2,1-7H3,(H,34,36)/t24-,27-,28-,29-/m0/s1.

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(4-methoxyphenyl)-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 558.76 g/mol, XLogP of 5.31, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-(4-methoxyphenyl)-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 24857113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).