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

C25H38F6N2O6 — CID 87502757

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

N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanamide (PubChem CID 87502757) has the molecular formula C25H38F6N2O6 and a molecular weight of 576.58 g/mol. Its IUPAC name is N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanamide
• PubChem CID: 87502757
• Molecular Formula: C25H38F6N2O6
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.26
• IUPAC Name: N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(OC)(C(F)(F)F)C(F)(F)F)C(C)C)ccc1OC
• InChI: InChI=1S/C25H38F6N2O6/c1-15(2)17(11-16-7-8-20(37-4)21(12-16)39-10-6-9-36-3)13-18(32)19(34)14-33-22(35)23(38-5,24(26,27)28)25(29,30)31/h7-8,12,15,17-19,34H,6,9-11,13-14,32H2,1-5H3,(H,33,35)/t17-,18-,19-/m0/s1
• InChIKey: MIXWDRKPGNMEHU-FHWLQOOXSA-N
• XLogP: 3.63
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	3.63
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 N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanamide?

The IUPAC name of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanamide (CID 87502757) is N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanamide.

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

The canonical SMILES for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(OC)(C(F)(F)F)C(F)(F)F)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]-3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanamide?

The InChIKey is MIXWDRKPGNMEHU-FHWLQOOXSA-N. The full InChI is InChI=1S/C25H38F6N2O6/c1-15(2)17(11-16-7-8-20(37-4)21(12-16)39-10-6-9-36-3)13-18(32)19(34)14-33-22(35)23(38-5,24(26,27)28)25(29,30)31/h7-8,12,15,17-19,34H,6,9-11,13-14,32H2,1-5H3,(H,33,35)/t17-,18-,19-/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]-3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanamide?

N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanamide has a molecular weight of 576.58 g/mol, XLogP of 3.63, 16 rotatable bonds, 3 hydrogen bond donors, and 7 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]-3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 87502757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).