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

C30H52N2O6 — CID 25232079

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide (PubChem CID 25232079) has the molecular formula C30H52N2O6 and a molecular weight of 536.75 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)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-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
• PubChem CID: 25232079
• Molecular Formula: C30H52N2O6
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.38
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(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/C30H52N2O6/c1-20(2)23(16-22-8-9-28(36-6)29(17-22)38-13-7-12-35-5)18-26(31)27(33)19-25(21(3)4)30(34)32-24-10-14-37-15-11-24/h8-9,17,20-21,23-27,33H,7,10-16,18-19,31H2,1-6H3,(H,32,34)/t23-,25-,26-,27-/m0/s1
• InChIKey: OXIUWKZBIGGSOD-MNUOIFNESA-N
• XLogP: 3.96
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	3.96
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]-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-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide (CID 25232079) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)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-(3-methoxypropoxy)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-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide is COCCCOc1cc(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-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide?

The InChIKey is OXIUWKZBIGGSOD-MNUOIFNESA-N. The full InChI is InChI=1S/C30H52N2O6/c1-20(2)23(16-22-8-9-28(36-6)29(17-22)38-13-7-12-35-5)18-26(31)27(33)19-25(21(3)4)30(34)32-24-10-14-37-15-11-24/h8-9,17,20-21,23-27,33H,7,10-16,18-19,31H2,1-6H3,(H,32,34)/t23-,25-,26-,27-/m0/s1.

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide has a molecular weight of 536.75 g/mol, XLogP of 3.96, 17 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]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide is sourced from PubChem (CID 25232079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).