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

C27H49ClN2O6 — CID 68693039

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

(2R)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3,3-dimethylbutanamide;hydrochloride (PubChem CID 68693039) has the molecular formula C27H49ClN2O6 and a molecular weight of 533.15 g/mol. Its IUPAC name is (2R)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3,3-dimethylbutanamide;hydrochloride
• PubChem CID: 68693039
• Molecular Formula: C27H49ClN2O6
• Molecular Weight: 533.15 g/mol
• Exact Mass: 532.33
• IUPAC Name: (2R)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3,3-dimethylbutanamide;hydrochloride
• SMILES: COCCCOc1cc(CC(CC(N)C(O)CNC(=O)[C@H](OC)C(C)(C)C)C(C)C)ccc1OC.Cl
• InChI: InChI=1S/C27H48N2O6.ClH/c1-18(2)20(14-19-10-11-23(33-7)24(15-19)35-13-9-12-32-6)16-21(28)22(30)17-29-26(31)25(34-8)27(3,4)5;/h10-11,15,18,20-22,25,30H,9,12-14,16-17,28H2,1-8H3,(H,29,31);1H/t20?,21?,22?,25-;/m0./s1
• InChIKey: SFOYANPXDUQRTE-NXYUABBISA-N
• XLogP: 3.60
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.15
LogP ≤ 5	3.60
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 (2R)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3,3-dimethylbutanamide;hydrochloride?

The IUPAC name of (2R)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3,3-dimethylbutanamide;hydrochloride (CID 68693039) is (2R)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3,3-dimethylbutanamide;hydrochloride.

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

The canonical SMILES for (2R)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3,3-dimethylbutanamide;hydrochloride is COCCCOc1cc(CC(CC(N)C(O)CNC(=O)[C@H](OC)C(C)(C)C)C(C)C)ccc1OC.Cl.

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

The InChIKey is SFOYANPXDUQRTE-NXYUABBISA-N. The full InChI is InChI=1S/C27H48N2O6.ClH/c1-18(2)20(14-19-10-11-23(33-7)24(15-19)35-13-9-12-32-6)16-21(28)22(30)17-29-26(31)25(34-8)27(3,4)5;/h10-11,15,18,20-22,25,30H,9,12-14,16-17,28H2,1-8H3,(H,29,31);1H/t20?,21?,22?,25-;/m0./s1.

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

(2R)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 533.15 g/mol, XLogP of 3.60, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 68693039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).