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

C28H46F2N2O5 — CID 68576211

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

N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyl-2,2-difluoroacetamide (PubChem CID 68576211) has the molecular formula C28H46F2N2O5 and a molecular weight of 528.68 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-cyclohexyl-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyl-2,2-difluoroacetamide
• PubChem CID: 68576211
• Molecular Formula: C28H46F2N2O5
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.34
• IUPAC Name: N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyl-2,2-difluoroacetamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(F)(F)C2CCCCC2)C(C)C)ccc1OC
• InChI: InChI=1S/C28H46F2N2O5/c1-19(2)21(15-20-11-12-25(36-4)26(16-20)37-14-8-13-35-3)17-23(31)24(33)18-32-27(34)28(29,30)22-9-6-5-7-10-22/h11-12,16,19,21-24,33H,5-10,13-15,17-18,31H2,1-4H3,(H,32,34)/t21-,23-,24-/m0/s1
• InChIKey: JWCMYWWRBXCGFQ-XWGVYQGASA-N
• XLogP: 4.34
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	4.34
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-cyclohexyl-2,2-difluoroacetamide?

The IUPAC name of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyl-2,2-difluoroacetamide (CID 68576211) is N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyl-2,2-difluoroacetamide.

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-cyclohexyl-2,2-difluoroacetamide?

The canonical SMILES for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyl-2,2-difluoroacetamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(F)(F)C2CCCCC2)C(C)C)ccc1OC.

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

The InChIKey is JWCMYWWRBXCGFQ-XWGVYQGASA-N. The full InChI is InChI=1S/C28H46F2N2O5/c1-19(2)21(15-20-11-12-25(36-4)26(16-20)37-14-8-13-35-3)17-23(31)24(33)18-32-27(34)28(29,30)22-9-6-5-7-10-22/h11-12,16,19,21-24,33H,5-10,13-15,17-18,31H2,1-4H3,(H,32,34)/t21-,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]-2-cyclohexyl-2,2-difluoroacetamide?

N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyl-2,2-difluoroacetamide has a molecular weight of 528.68 g/mol, XLogP of 4.34, 16 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-cyclohexyl-2,2-difluoroacetamide is sourced from PubChem (CID 68576211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).