N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide

C32H42N6O3 — CID 22385849

About N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide

N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide (PubChem CID 22385849) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide.

Molecular Properties

• Compound Name: N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide
• PubChem CID: 22385849
• Molecular Formula: C32H42N6O3
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.33
• IUPAC Name: N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide
• SMILES: CN1CCC=C(c2cc(NCCCC(=O)NC(=O)C(N)Cc3ccc(O)cc3)n(-c3ccc(C(C)(C)C)cc3)n2)C1
• InChI: InChI=1S/C32H42N6O3/c1-32(2,3)24-11-13-25(14-12-24)38-29(20-28(36-38)23-7-6-18-37(4)21-23)34-17-5-8-30(40)35-31(41)27(33)19-22-9-15-26(39)16-10-22/h7,9-16,20,27,34,39H,5-6,8,17-19,21,33H2,1-4H3,(H,35,40,41)
• InChIKey: PYTQWRKGOQPYAC-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 125.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	4.00
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-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide?

The IUPAC name of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide (CID 22385849) is N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide.

What is the SMILES notation for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide?

The canonical SMILES for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide is CN1CCC=C(c2cc(NCCCC(=O)NC(=O)C(N)Cc3ccc(O)cc3)n(-c3ccc(C(C)(C)C)cc3)n2)C1.

What is the InChIKey of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide?

The InChIKey is PYTQWRKGOQPYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3/c1-32(2,3)24-11-13-25(14-12-24)38-29(20-28(36-38)23-7-6-18-37(4)21-23)34-17-5-8-30(40)35-31(41)27(33)19-22-9-15-26(39)16-10-22/h7,9-16,20,27,34,39H,5-6,8,17-19,21,33H2,1-4H3,(H,35,40,41).

What are the key properties of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide?

N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-[[1-(4-tert-butylphenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide has a molecular weight of 558.73 g/mol, XLogP of 4.00, 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-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazol-5-yl]amino]butanamide is sourced from PubChem (CID 22385849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).