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

C25H41F3N2O6 — CID 68576759

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

(2S)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide (PubChem CID 68576759) has the molecular formula C25H41F3N2O6 and a molecular weight of 522.61 g/mol. Its IUPAC name is (2S)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
• PubChem CID: 68576759
• Molecular Formula: C25H41F3N2O6
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.29
• IUPAC Name: (2S)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
• SMILES: COCCCOc1cc(CC(CC(N)C(O)CNC(=O)[C@](C)(OC)C(F)(F)F)C(C)C)ccc1OC
• InChI: InChI=1S/C25H41F3N2O6/c1-16(2)18(12-17-8-9-21(34-5)22(13-17)36-11-7-10-33-4)14-19(29)20(31)15-30-23(32)24(3,35-6)25(26,27)28/h8-9,13,16,18-20,31H,7,10-12,14-15,29H2,1-6H3,(H,30,32)/t18?,19?,20?,24-/m0/s1
• InChIKey: RFSGBGGXNAJVRL-WQSRYZGKSA-N
• XLogP: 3.09
• 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	522.61
LogP ≤ 5	3.09
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 (2S)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide?

The IUPAC name of (2S)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide (CID 68576759) is (2S)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide.

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

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

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

The InChIKey is RFSGBGGXNAJVRL-WQSRYZGKSA-N. The full InChI is InChI=1S/C25H41F3N2O6/c1-16(2)18(12-17-8-9-21(34-5)22(13-17)36-11-7-10-33-4)14-19(29)20(31)15-30-23(32)24(3,35-6)25(26,27)28/h8-9,13,16,18-20,31H,7,10-12,14-15,29H2,1-6H3,(H,30,32)/t18?,19?,20?,24-/m0/s1.

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

(2S)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide has a molecular weight of 522.61 g/mol, XLogP of 3.09, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 68576759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).