1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one

C28H48N2O5 — CID 68575971

About 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one

1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one (PubChem CID 68575971) has the molecular formula C28H48N2O5 and a molecular weight of 492.70 g/mol. Its IUPAC name is 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one.

Molecular Properties

• Compound Name: 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one
• PubChem CID: 68575971
• Molecular Formula: C28H48N2O5
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.36
• IUPAC Name: 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CN2CCCCC(C)(C)C2=O)C(C)C)ccc1OC
• InChI: InChI=1S/C28H48N2O5/c1-20(2)22(16-21-10-11-25(34-6)26(17-21)35-15-9-14-33-5)18-23(29)24(31)19-30-13-8-7-12-28(3,4)27(30)32/h10-11,17,20,22-24,31H,7-9,12-16,18-19,29H2,1-6H3/t22-,23-,24-/m0/s1
• InChIKey: GREOFLSBMPJWDV-HJOGWXRNSA-N
• XLogP: 4.04
• TPSA: 94.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.70
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
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 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one?

The IUPAC name of 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one (CID 68575971) is 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one.

What is the SMILES notation for 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one?

The canonical SMILES for 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CN2CCCCC(C)(C)C2=O)C(C)C)ccc1OC.

What is the InChIKey of 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one?

The InChIKey is GREOFLSBMPJWDV-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H48N2O5/c1-20(2)22(16-21-10-11-25(34-6)26(17-21)35-15-9-14-33-5)18-23(29)24(31)19-30-13-8-7-12-28(3,4)27(30)32/h10-11,17,20,22-24,31H,7-9,12-16,18-19,29H2,1-6H3/t22-,23-,24-/m0/s1.

What are the key properties of 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one?

1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one has a molecular weight of 492.70 g/mol, XLogP of 4.04, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3-dimethylazepan-2-one is sourced from PubChem (CID 68575971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).