2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide

C29H39FN6O3 — CID 87606099

About 2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide

2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide (PubChem CID 87606099) has the molecular formula C29H39FN6O3 and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide
• PubChem CID: 87606099
• Molecular Formula: C29H39FN6O3
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.31
• IUPAC Name: 2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide
• SMILES: CC(C)C(C(=O)NC(Cc1ccc(O)c(C(C)(C)C)c1)c1ncn[nH]1)N(C)C(=O)C(N)Cc1ccc(F)cc1
• InChI: InChI=1S/C29H39FN6O3/c1-17(2)25(36(6)28(39)22(31)14-18-7-10-20(30)11-8-18)27(38)34-23(26-32-16-33-35-26)15-19-9-12-24(37)21(13-19)29(3,4)5/h7-13,16-17,22-23,25,37H,14-15,31H2,1-6H3,(H,34,38)(H,32,33,35)
• InChIKey: DTFQJPZBPDIDAH-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 137.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide?

The IUPAC name of 2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide (CID 87606099) is 2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide.

What is the SMILES notation for 2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide?

The canonical SMILES for 2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide is CC(C)C(C(=O)NC(Cc1ccc(O)c(C(C)(C)C)c1)c1ncn[nH]1)N(C)C(=O)C(N)Cc1ccc(F)cc1.

What is the InChIKey of 2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide?

The InChIKey is DTFQJPZBPDIDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O3/c1-17(2)25(36(6)28(39)22(31)14-18-7-10-20(30)11-8-18)27(38)34-23(26-32-16-33-35-26)15-19-9-12-24(37)21(13-19)29(3,4)5/h7-13,16-17,22-23,25,37H,14-15,31H2,1-6H3,(H,34,38)(H,32,33,35).

What are the key properties of 2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide?

2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide has a molecular weight of 538.67 g/mol, XLogP of 3.40, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 87606099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).