5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

C29H48N2O5 — CID 69125114

About 5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 69125114) has the molecular formula C29H48N2O5 and a molecular weight of 504.71 g/mol. Its IUPAC name is 5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: 5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 69125114
• Molecular Formula: C29H48N2O5
• Molecular Weight: 504.71 g/mol
• Exact Mass: 504.36
• IUPAC Name: 5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: CC#CCNC(=O)C(CC(O)C(N)CC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
• InChI: InChI=1S/C29H48N2O5/c1-8-9-13-31-29(33)24(21(4)5)19-26(32)25(30)18-23(20(2)3)16-22-11-12-27(35-7)28(17-22)36-15-10-14-34-6/h11-12,17,20-21,23-26,32H,10,13-16,18-19,30H2,1-7H3,(H,31,33)
• InChIKey: AMVVYPLXSFKTJO-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.71
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of 5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 69125114) is 5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for 5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for 5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is CC#CCNC(=O)C(CC(O)C(N)CC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.

What is the InChIKey of 5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is AMVVYPLXSFKTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O5/c1-8-9-13-31-29(33)24(21(4)5)19-26(32)25(30)18-23(20(2)3)16-22-11-12-27(35-7)28(17-22)36-15-10-14-34-6/h11-12,17,20-21,23-26,32H,10,13-16,18-19,30H2,1-7H3,(H,31,33).

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

5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 504.71 g/mol, XLogP of 3.81, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-but-2-ynyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 69125114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).