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

C27H41ClN2O5 — CID 68576067

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

N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]benzamide;hydrochloride (PubChem CID 68576067) has the molecular formula C27H41ClN2O5 and a molecular weight of 509.09 g/mol. Its IUPAC name is N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]benzamide;hydrochloride
• PubChem CID: 68576067
• Molecular Formula: C27H41ClN2O5
• Molecular Weight: 509.09 g/mol
• Exact Mass: 508.27
• IUPAC Name: N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]benzamide;hydrochloride
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNC(=O)c2ccccc2)C(C)C)ccc1OC.Cl
• InChI: InChI=1S/C27H40N2O5.ClH/c1-19(2)22(15-20-11-12-25(33-4)26(16-20)34-14-8-13-32-3)17-23(28)24(30)18-29-27(31)21-9-6-5-7-10-21;/h5-7,9-12,16,19,22-24,30H,8,13-15,17-18,28H2,1-4H3,(H,29,31);1H/t22-,23-,24-;/m0./s1
• InChIKey: XBZRVFWZRREFFU-NYTZCTPBSA-N
• XLogP: 3.86
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.09
LogP ≤ 5	3.86
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]benzamide;hydrochloride?

The IUPAC name of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]benzamide;hydrochloride (CID 68576067) is N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]benzamide;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]benzamide;hydrochloride?

The canonical SMILES for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]benzamide;hydrochloride is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNC(=O)c2ccccc2)C(C)C)ccc1OC.Cl.

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

The InChIKey is XBZRVFWZRREFFU-NYTZCTPBSA-N. The full InChI is InChI=1S/C27H40N2O5.ClH/c1-19(2)22(15-20-11-12-25(33-4)26(16-20)34-14-8-13-32-3)17-23(28)24(30)18-29-27(31)21-9-6-5-7-10-21;/h5-7,9-12,16,19,22-24,30H,8,13-15,17-18,28H2,1-4H3,(H,29,31);1H/t22-,23-,24-;/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]benzamide;hydrochloride?

N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]benzamide;hydrochloride has a molecular weight of 509.09 g/mol, XLogP of 3.86, 15 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]benzamide;hydrochloride is sourced from PubChem (CID 68576067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).