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

C31H56ClN3O6 — CID 23626752

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

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride (PubChem CID 23626752) has the molecular formula C31H56ClN3O6 and a molecular weight of 602.26 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-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride
• PubChem CID: 23626752
• Molecular Formula: C31H56ClN3O6
• Molecular Weight: 602.26 g/mol
• Exact Mass: 601.39
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
• InChI: InChI=1S/C31H55N3O6.ClH/c1-22(2)25(18-24-8-9-29(38-6)30(19-24)40-15-7-14-37-5)20-27(32)28(35)21-26(23(3)4)31(36)33-10-11-34-12-16-39-17-13-34;/h8-9,19,22-23,25-28,35H,7,10-18,20-21,32H2,1-6H3,(H,33,36);1H/t25-,26-,27-,28-;/m0./s1
• InChIKey: YQBNOHZTWLXQCD-ZLYCMTQRSA-N
• XLogP: 3.54
• TPSA: 115.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.26
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride?

The IUPAC name of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride (CID 23626752) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride.

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-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride?

The canonical SMILES for (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl.

What is the InChIKey of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride?

The InChIKey is YQBNOHZTWLXQCD-ZLYCMTQRSA-N. The full InChI is InChI=1S/C31H55N3O6.ClH/c1-22(2)25(18-24-8-9-29(38-6)30(19-24)40-15-7-14-37-5)20-27(32)28(35)21-26(23(3)4)31(36)33-10-11-34-12-16-39-17-13-34;/h8-9,19,22-23,25-28,35H,7,10-18,20-21,32H2,1-6H3,(H,33,36);1H/t25-,26-,27-,28-;/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-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride?

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride has a molecular weight of 602.26 g/mol, XLogP of 3.54, 19 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride is sourced from PubChem (CID 23626752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).