N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide

C31H36N6O3 — CID 22385838

About N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide

N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide (PubChem CID 22385838) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide.

Molecular Properties

• Compound Name: N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide
• PubChem CID: 22385838
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide
• SMILES: CC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2NCCCC(=O)NC(=O)C(N)Cc2ccc(O)cc2)cc1
• InChI: InChI=1S/C31H36N6O3/c1-31(2,3)23-10-12-24(13-11-23)37-28(19-27(36-37)22-6-4-16-33-20-22)34-17-5-7-29(39)35-30(40)26(32)18-21-8-14-25(38)15-9-21/h4,6,8-16,19-20,26,34,38H,5,7,17-18,32H2,1-3H3,(H,35,39,40)
• InChIKey: HELSTEXWEVIMGG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 135.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide?

The IUPAC name of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide (CID 22385838) is N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide.

What is the SMILES notation for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide?

The canonical SMILES for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide is CC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2NCCCC(=O)NC(=O)C(N)Cc2ccc(O)cc2)cc1.

What is the InChIKey of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide?

The InChIKey is HELSTEXWEVIMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-31(2,3)23-10-12-24(13-11-23)37-28(19-27(36-37)22-6-4-16-33-20-22)34-17-5-7-29(39)35-30(40)26(32)18-21-8-14-25(38)15-9-21/h4,6,8-16,19-20,26,34,38H,5,7,17-18,32H2,1-3H3,(H,35,39,40).

What are the key properties of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide?

N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide has a molecular weight of 540.67 g/mol, XLogP of 4.34, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]amino]butanamide is sourced from PubChem (CID 22385838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).