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

C30H45FN2O5 — CID 68576418

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

N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-fluorophenyl)-2-methylpropanamide (PubChem CID 68576418) has the molecular formula C30H45FN2O5 and a molecular weight of 532.70 g/mol. Its IUPAC name is N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-fluorophenyl)-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-fluorophenyl)-2-methylpropanamide
• PubChem CID: 68576418
• Molecular Formula: C30H45FN2O5
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.33
• IUPAC Name: N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-fluorophenyl)-2-methylpropanamide
• SMILES: COCCCOc1cc(CC(CC(N)C(O)CNC(=O)C(C)(C)c2cccc(F)c2)C(C)C)ccc1OC
• InChI: InChI=1S/C30H45FN2O5/c1-20(2)22(15-21-11-12-27(37-6)28(16-21)38-14-8-13-36-5)17-25(32)26(34)19-33-29(35)30(3,4)23-9-7-10-24(31)18-23/h7,9-12,16,18,20,22,25-26,34H,8,13-15,17,19,32H2,1-6H3,(H,33,35)
• InChIKey: MYTRBGRSEHCAGA-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	4.24
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-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-fluorophenyl)-2-methylpropanamide?

The IUPAC name of N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-fluorophenyl)-2-methylpropanamide (CID 68576418) is N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-fluorophenyl)-2-methylpropanamide.

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

The canonical SMILES for N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-fluorophenyl)-2-methylpropanamide is COCCCOc1cc(CC(CC(N)C(O)CNC(=O)C(C)(C)c2cccc(F)c2)C(C)C)ccc1OC.

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

The InChIKey is MYTRBGRSEHCAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45FN2O5/c1-20(2)22(15-21-11-12-27(37-6)28(16-21)38-14-8-13-36-5)17-25(32)26(34)19-33-29(35)30(3,4)23-9-7-10-24(31)18-23/h7,9-12,16,18,20,22,25-26,34H,8,13-15,17,19,32H2,1-6H3,(H,33,35).

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

N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-fluorophenyl)-2-methylpropanamide has a molecular weight of 532.70 g/mol, XLogP of 4.24, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-(3-fluorophenyl)-2-methylpropanamide is sourced from PubChem (CID 68576418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).