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

C31H54N2O5 — CID 25231381

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide (PubChem CID 25231381) has the molecular formula C31H54N2O5 and a molecular weight of 534.78 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-(oxan-4-yl)-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-(oxan-4-yl)-2-propan-2-ylnonanamide
• PubChem CID: 25231381
• Molecular Formula: C31H54N2O5
• Molecular Weight: 534.78 g/mol
• Exact Mass: 534.40
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
• SMILES: COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2CCOCC2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C31H54N2O5/c1-21(2)25(18-23-10-11-30(37-6)24(17-23)9-7-8-14-36-5)19-28(32)29(34)20-27(22(3)4)31(35)33-26-12-15-38-16-13-26/h10-11,17,21-22,25-29,34H,7-9,12-16,18-20,32H2,1-6H3,(H,33,35)/t25-,27-,28-,29-/m0/s1
• InChIKey: CZNDVRJAKHJDCC-AMEOFWRWSA-N
• XLogP: 4.51
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.78
LogP ≤ 5	4.51
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-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-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-(oxan-4-yl)-2-propan-2-ylnonanamide (CID 25231381) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-2-propan-2-ylnonanamide is COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2CCOCC2)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-(oxan-4-yl)-2-propan-2-ylnonanamide?

The InChIKey is CZNDVRJAKHJDCC-AMEOFWRWSA-N. The full InChI is InChI=1S/C31H54N2O5/c1-21(2)25(18-23-10-11-30(37-6)24(17-23)9-7-8-14-36-5)19-28(32)29(34)20-27(22(3)4)31(35)33-26-12-15-38-16-13-26/h10-11,17,21-22,25-29,34H,7-9,12-16,18-20,32H2,1-6H3,(H,33,35)/t25-,27-,28-,29-/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-(oxan-4-yl)-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide has a molecular weight of 534.78 g/mol, XLogP of 4.51, 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-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide is sourced from PubChem (CID 25231381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).