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

C32H58ClN3O5 — CID 45263614

About (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)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-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride (PubChem CID 45263614) has the molecular formula C32H58ClN3O5 and a molecular weight of 600.29 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)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-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride
• PubChem CID: 45263614
• Molecular Formula: C32H58ClN3O5
• Molecular Weight: 600.29 g/mol
• Exact Mass: 599.41
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride
• SMILES: COCCCCc1cc(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/C32H57N3O5.ClH/c1-23(2)27(20-25-10-11-31(39-6)26(19-25)9-7-8-16-38-5)21-29(33)30(36)22-28(24(3)4)32(37)34-12-13-35-14-17-40-18-15-35;/h10-11,19,23-24,27-30,36H,7-9,12-18,20-22,33H2,1-6H3,(H,34,37);1H/t27-,28-,29-,30-;/m0./s1
• InChIKey: JDIOPVWPNWOWJA-IEGYNWRZSA-N
• XLogP: 4.09
• TPSA: 106.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.29
LogP ≤ 5	4.09
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-(4-methoxybutyl)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-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride (CID 45263614) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)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-(4-methoxybutyl)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-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride is COCCCCc1cc(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-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride?

The InChIKey is JDIOPVWPNWOWJA-IEGYNWRZSA-N. The full InChI is InChI=1S/C32H57N3O5.ClH/c1-23(2)27(20-25-10-11-31(39-6)26(19-25)9-7-8-16-38-5)21-29(33)30(36)22-28(24(3)4)32(37)34-12-13-35-14-17-40-18-15-35;/h10-11,19,23-24,27-30,36H,7-9,12-18,20-22,33H2,1-6H3,(H,34,37);1H/t27-,28-,29-,30-;/m0./s1.

What are the key properties of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)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-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride has a molecular weight of 600.29 g/mol, XLogP of 4.09, 19 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-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride is sourced from PubChem (CID 45263614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).