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

C31H49N3O5 — CID 23653081

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(5-methyl-2-pyridinyl)-2-propan-2-ylnonanamide (PubChem CID 23653081) has the molecular formula C31H49N3O5 and a molecular weight of 543.75 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-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-2-propan-2-ylnonanamide
• PubChem CID: 23653081
• Molecular Formula: C31H49N3O5
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.37
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(5-methyl-2-pyridinyl)-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)Nc2ccc(C)cn2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C31H49N3O5/c1-20(2)24(15-23-10-11-28(38-7)29(16-23)39-14-8-13-37-6)17-26(32)27(35)18-25(21(3)4)31(36)34-30-12-9-22(5)19-33-30/h9-12,16,19-21,24-27,35H,8,13-15,17-18,32H2,1-7H3,(H,33,34,36)/t24-,25-,26-,27-/m0/s1
• InChIKey: IUJZNOMTCDIEJL-FWEHEUNISA-N
• XLogP: 5.01
• TPSA: 115.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	5.01
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-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-2-propan-2-ylnonanamide (CID 23653081) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)Nc2ccc(C)cn2)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-(5-methyl-2-pyridinyl)-2-propan-2-ylnonanamide?

The InChIKey is IUJZNOMTCDIEJL-FWEHEUNISA-N. The full InChI is InChI=1S/C31H49N3O5/c1-20(2)24(15-23-10-11-28(38-7)29(16-23)39-14-8-13-37-6)17-26(32)27(35)18-25(21(3)4)31(36)34-30-12-9-22(5)19-33-30/h9-12,16,19-21,24-27,35H,8,13-15,17-18,32H2,1-7H3,(H,33,34,36)/t24-,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-(5-methyl-2-pyridinyl)-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(5-methyl-2-pyridinyl)-2-propan-2-ylnonanamide has a molecular weight of 543.75 g/mol, XLogP of 5.01, 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-(5-methyl-2-pyridinyl)-2-propan-2-ylnonanamide is sourced from PubChem (CID 23653081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).