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

C32H57N3O5 — CID 23625652

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide (PubChem CID 23625652) has the molecular formula C32H57N3O5 and a molecular weight of 563.82 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide
• PubChem CID: 23625652
• Molecular Formula: C32H57N3O5
• Molecular Weight: 563.82 g/mol
• Exact Mass: 563.43
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide
• SMILES: COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C32H57N3O5/c1-23(2)27(20-25-10-11-31(39-6)26(19-25)9-7-8-16-38-5)21-29(33)30(36)22-28(24(3)4)32(37)34-12-13-35-14-17-40-18-15-35/h10-11,19,23-24,27-30,36H,7-9,12-18,20-22,33H2,1-6H3,(H,34,37)/t27-,28-,29-,30-/m0/s1
• InChIKey: YPPZEAOHIDLQFO-KRCBVYEFSA-N
• XLogP: 3.67
• TPSA: 106.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.82
LogP ≤ 5	3.67
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-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide (CID 23625652) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide.

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

The canonical SMILES for (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide is COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC.

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

The InChIKey is YPPZEAOHIDLQFO-KRCBVYEFSA-N. The full InChI is InChI=1S/C32H57N3O5/c1-23(2)27(20-25-10-11-31(39-6)26(19-25)9-7-8-16-38-5)21-29(33)30(36)22-28(24(3)4)32(37)34-12-13-35-14-17-40-18-15-35/h10-11,19,23-24,27-30,36H,7-9,12-18,20-22,33H2,1-6H3,(H,34,37)/t27-,28-,29-,30-/m0/s1.

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide has a molecular weight of 563.82 g/mol, XLogP of 3.67, 19 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-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide is sourced from PubChem (CID 23625652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).