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

C31H54N2O5 — CID 143289302

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

(2S,4S,5S,7S)-5-amino-7-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide (PubChem CID 143289302) has the molecular formula C31H54N2O5 and a molecular weight of 534.78 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-7-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-7-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide
• PubChem CID: 143289302
• Molecular Formula: C31H54N2O5
• Molecular Weight: 534.78 g/mol
• Exact Mass: 534.40
• IUPAC Name: (2S,4S,5S,7S)-5-amino-7-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide
• SMILES: CCc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@@H]2CCCO2)C(C)C)C(C)C)cc1OCCCOC
• InChI: InChI=1S/C31H54N2O5/c1-7-24-12-11-23(17-30(24)38-15-9-13-36-6)16-25(21(2)3)18-28(32)29(34)19-27(22(4)5)31(35)33-20-26-10-8-14-37-26/h11-12,17,21-22,25-29,34H,7-10,13-16,18-20,32H2,1-6H3,(H,33,35)/t25-,26-,27-,28-,29-/m0/s1
• InChIKey: LYLGGZZINXUULW-ZIUUJSQJSA-N
• XLogP: 4.51
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• 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-7-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-5-amino-7-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide (CID 143289302) is (2S,4S,5S,7S)-5-amino-7-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide.

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

The canonical SMILES for (2S,4S,5S,7S)-5-amino-7-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide is CCc1ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@@H]2CCCO2)C(C)C)C(C)C)cc1OCCCOC.

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

The InChIKey is LYLGGZZINXUULW-ZIUUJSQJSA-N. The full InChI is InChI=1S/C31H54N2O5/c1-7-24-12-11-23(17-30(24)38-15-9-13-36-6)16-25(21(2)3)18-28(32)29(34)19-27(22(4)5)31(35)33-20-26-10-8-14-37-26/h11-12,17,21-22,25-29,34H,7-10,13-16,18-20,32H2,1-6H3,(H,33,35)/t25-,26-,27-,28-,29-/m0/s1.

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

(2S,4S,5S,7S)-5-amino-7-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide has a molecular weight of 534.78 g/mol, XLogP of 4.51, 18 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-7-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-8-methyl-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide is sourced from PubChem (CID 143289302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).