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

C31H54N2O6 — CID 143289328

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

(2S,4R,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxan-2-yl]methyl]-2-propan-2-ylnonanamide (PubChem CID 143289328) has the molecular formula C31H54N2O6 and a molecular weight of 550.78 g/mol. Its IUPAC name is (2S,4R,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxan-2-yl]methyl]-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4R,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxan-2-yl]methyl]-2-propan-2-ylnonanamide
• PubChem CID: 143289328
• Molecular Formula: C31H54N2O6
• Molecular Weight: 550.78 g/mol
• Exact Mass: 550.40
• IUPAC Name: (2S,4R,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxan-2-yl]methyl]-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@H](O)C[C@H](C(=O)NC[C@H]2CCCCO2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C31H54N2O6/c1-21(2)24(16-23-11-12-29(37-6)30(17-23)39-15-9-13-36-5)18-27(32)28(34)19-26(22(3)4)31(35)33-20-25-10-7-8-14-38-25/h11-12,17,21-22,24-28,34H,7-10,13-16,18-20,32H2,1-6H3,(H,33,35)/t24-,25+,26-,27-,28+/m0/s1
• InChIKey: SWFLJKCXGZJWHM-IEAFHPEVSA-N
• XLogP: 4.35
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.78
LogP ≤ 5	4.35
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,4R,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxan-2-yl]methyl]-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4R,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxan-2-yl]methyl]-2-propan-2-ylnonanamide (CID 143289328) is (2S,4R,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxan-2-yl]methyl]-2-propan-2-ylnonanamide.

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

The canonical SMILES for (2S,4R,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxan-2-yl]methyl]-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@H](O)C[C@H](C(=O)NC[C@H]2CCCCO2)C(C)C)C(C)C)ccc1OC.

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

The InChIKey is SWFLJKCXGZJWHM-IEAFHPEVSA-N. The full InChI is InChI=1S/C31H54N2O6/c1-21(2)24(16-23-11-12-29(37-6)30(17-23)39-15-9-13-36-5)18-27(32)28(34)19-26(22(3)4)31(35)33-20-25-10-7-8-14-38-25/h11-12,17,21-22,24-28,34H,7-10,13-16,18-20,32H2,1-6H3,(H,33,35)/t24-,25+,26-,27-,28+/m0/s1.

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

(2S,4R,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxan-2-yl]methyl]-2-propan-2-ylnonanamide has a molecular weight of 550.78 g/mol, XLogP of 4.35, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxan-2-yl]methyl]-2-propan-2-ylnonanamide is sourced from PubChem (CID 143289328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).