N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride

C27H49ClN2O5 — CID 68576838

About N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride

N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride (PubChem CID 68576838) has the molecular formula C27H49ClN2O5 and a molecular weight of 517.15 g/mol. Its IUPAC name is N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride
• PubChem CID: 68576838
• Molecular Formula: C27H49ClN2O5
• Molecular Weight: 517.15 g/mol
• Exact Mass: 516.33
• IUPAC Name: N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride
• SMILES: CCCC(C)(C)C(=O)NC[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
• InChI: InChI=1S/C27H48N2O5.ClH/c1-8-12-27(4,5)26(31)29-18-23(30)22(28)17-21(19(2)3)15-20-10-11-24(33-7)25(16-20)34-14-9-13-32-6;/h10-11,16,19,21-23,30H,8-9,12-15,17-18,28H2,1-7H3,(H,29,31);1H/t21-,22-,23-;/m0./s1
• InChIKey: BSMIHESOSHZLEK-RGRVRPFLSA-N
• XLogP: 4.37
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.15
LogP ≤ 5	4.37
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 N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride?

The IUPAC name of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride (CID 68576838) is N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride.

What is the SMILES notation for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride?

The canonical SMILES for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride is CCCC(C)(C)C(=O)NC[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl.

What is the InChIKey of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride?

The InChIKey is BSMIHESOSHZLEK-RGRVRPFLSA-N. The full InChI is InChI=1S/C27H48N2O5.ClH/c1-8-12-27(4,5)26(31)29-18-23(30)22(28)17-21(19(2)3)15-20-10-11-24(33-7)25(16-20)34-14-9-13-32-6;/h10-11,16,19,21-23,30H,8-9,12-15,17-18,28H2,1-7H3,(H,29,31);1H/t21-,22-,23-;/m0./s1.

What are the key properties of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride?

N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride has a molecular weight of 517.15 g/mol, XLogP of 4.37, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride is sourced from PubChem (CID 68576838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).