(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(1-methylazetidin-3-yl)-2-propan-2-ylnonanamide

C29H51N3O5 — CID 59765643

About (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(1-methylazetidin-3-yl)-2-propan-2-ylnonanamide

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(1-methylazetidin-3-yl)-2-propan-2-ylnonanamide (PubChem CID 59765643) has the molecular formula C29H51N3O5 and a molecular weight of 521.74 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-(1-methylazetidin-3-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-(1-methylazetidin-3-yl)-2-propan-2-ylnonanamide
• PubChem CID: 59765643
• Molecular Formula: C29H51N3O5
• Molecular Weight: 521.74 g/mol
• Exact Mass: 521.38
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(1-methylazetidin-3-yl)-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2CN(C)C2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C29H51N3O5/c1-19(2)22(13-21-9-10-27(36-7)28(14-21)37-12-8-11-35-6)15-25(30)26(33)16-24(20(3)4)29(34)31-23-17-32(5)18-23/h9-10,14,19-20,22-26,33H,8,11-13,15-18,30H2,1-7H3,(H,31,34)/t22-,24-,25-,26-/m0/s1
• InChIKey: SEUXIPFZFJIKGY-GKXKVECMSA-N
• XLogP: 3.10
• TPSA: 106.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.74
LogP ≤ 5	3.10
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-(1-methylazetidin-3-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-(1-methylazetidin-3-yl)-2-propan-2-ylnonanamide (CID 59765643) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(1-methylazetidin-3-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-(1-methylazetidin-3-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-(1-methylazetidin-3-yl)-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2CN(C)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]-8-methyl-N-(1-methylazetidin-3-yl)-2-propan-2-ylnonanamide?

The InChIKey is SEUXIPFZFJIKGY-GKXKVECMSA-N. The full InChI is InChI=1S/C29H51N3O5/c1-19(2)22(13-21-9-10-27(36-7)28(14-21)37-12-8-11-35-6)15-25(30)26(33)16-24(20(3)4)29(34)31-23-17-32(5)18-23/h9-10,14,19-20,22-26,33H,8,11-13,15-18,30H2,1-7H3,(H,31,34)/t22-,24-,25-,26-/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-(1-methylazetidin-3-yl)-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(1-methylazetidin-3-yl)-2-propan-2-ylnonanamide has a molecular weight of 521.74 g/mol, XLogP of 3.10, 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-(1-methylazetidin-3-yl)-2-propan-2-ylnonanamide is sourced from PubChem (CID 59765643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).