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

C31H54N2O7 — CID 59765675

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-[(3R,5S)-5-methoxyoxan-3-yl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 59765675) has the molecular formula C31H54N2O7 and a molecular weight of 566.78 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-[(3R,5S)-5-methoxyoxan-3-yl]-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-[(3R,5S)-5-methoxyoxan-3-yl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 59765675
• Molecular Formula: C31H54N2O7
• Molecular Weight: 566.78 g/mol
• Exact Mass: 566.39
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-[(3R,5S)-5-methoxyoxan-3-yl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H]2COC[C@@H](OC)C2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C31H54N2O7/c1-20(2)23(13-22-9-10-29(38-7)30(14-22)40-12-8-11-36-5)15-27(32)28(34)17-26(21(3)4)31(35)33-24-16-25(37-6)19-39-18-24/h9-10,14,20-21,23-28,34H,8,11-13,15-19,32H2,1-7H3,(H,33,35)/t23-,24+,25-,26-,27-,28-/m0/s1
• InChIKey: AZZSQICVOUAHNT-QWGZUQTQSA-N
• XLogP: 3.59
• TPSA: 121.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.78
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(3R,5S)-5-methoxyoxan-3-yl]-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-[(3R,5S)-5-methoxyoxan-3-yl]-8-methyl-2-propan-2-ylnonanamide (CID 59765675) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-[(3R,5S)-5-methoxyoxan-3-yl]-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-[(3R,5S)-5-methoxyoxan-3-yl]-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-[(3R,5S)-5-methoxyoxan-3-yl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H]2COC[C@@H](OC)C2)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-[(3R,5S)-5-methoxyoxan-3-yl]-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is AZZSQICVOUAHNT-QWGZUQTQSA-N. The full InChI is InChI=1S/C31H54N2O7/c1-20(2)23(13-22-9-10-29(38-7)30(14-22)40-12-8-11-36-5)15-27(32)28(34)17-26(21(3)4)31(35)33-24-16-25(37-6)19-39-18-24/h9-10,14,20-21,23-28,34H,8,11-13,15-19,32H2,1-7H3,(H,33,35)/t23-,24+,25-,26-,27-,28-/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-[(3R,5S)-5-methoxyoxan-3-yl]-8-methyl-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-[(3R,5S)-5-methoxyoxan-3-yl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 566.78 g/mol, XLogP of 3.59, 18 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(3R,5S)-5-methoxyoxan-3-yl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 59765675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).