5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol

C32H52FN3O5 — CID 143795897

About 5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol

5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol (PubChem CID 143795897) has the molecular formula C32H52FN3O5 and a molecular weight of 577.78 g/mol. Its IUPAC name is 5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol.

Molecular Properties

• Compound Name: 5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol
• PubChem CID: 143795897
• Molecular Formula: C32H52FN3O5
• Molecular Weight: 577.78 g/mol
• Exact Mass: 577.39
• IUPAC Name: 5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol
• SMILES: CCO.CC[C@H](C)C(CNc1ccc(F)cc1)NC(=O)CCCC(N)COCc1ccc(C)c(OCCCOC)c1
• InChI: InChI=1S/C30H46FN3O4.C2H6O/c1-5-22(2)28(19-33-27-14-12-25(31)13-15-27)34-30(35)9-6-8-26(32)21-37-20-24-11-10-23(3)29(18-24)38-17-7-16-36-4;1-2-3/h10-15,18,22,26,28,33H,5-9,16-17,19-21,32H2,1-4H3,(H,34,35);3H,2H2,1H3/t22-,26?,28?;/m0./s1
• InChIKey: UXYAMZBZYGPQQM-WEELSGGPSA-N
• XLogP: 5.21
• TPSA: 115.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.78
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
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 5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol?

The IUPAC name of 5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol (CID 143795897) is 5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol.

What is the SMILES notation for 5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol?

The canonical SMILES for 5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol is CCO.CC[C@H](C)C(CNc1ccc(F)cc1)NC(=O)CCCC(N)COCc1ccc(C)c(OCCCOC)c1.

What is the InChIKey of 5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol?

The InChIKey is UXYAMZBZYGPQQM-WEELSGGPSA-N. The full InChI is InChI=1S/C30H46FN3O4.C2H6O/c1-5-22(2)28(19-33-27-14-12-25(31)13-15-27)34-30(35)9-6-8-26(32)21-37-20-24-11-10-23(3)29(18-24)38-17-7-16-36-4;1-2-3/h10-15,18,22,26,28,33H,5-9,16-17,19-21,32H2,1-4H3,(H,34,35);3H,2H2,1H3/t22-,26?,28?;/m0./s1.

What are the key properties of 5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol?

5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol has a molecular weight of 577.78 g/mol, XLogP of 5.21, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol is sourced from PubChem (CID 143795897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).