N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide

C36H44N4O2 — CID 98402824

About N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide

N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide (PubChem CID 98402824) has the molecular formula C36H44N4O2 and a molecular weight of 564.77 g/mol. Its IUPAC name is N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide
• PubChem CID: 98402824
• Molecular Formula: C36H44N4O2
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.35
• IUPAC Name: N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide
• SMILES: CCCCCCc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2C)cc1
• InChI: InChI=1S/C36H44N4O2/c1-6-7-8-10-16-27-20-22-29(23-21-27)34(41)37-30(24-28-17-11-9-12-18-28)35(42)38-33-25-32(36(3,4)5)39-40(33)31-19-14-13-15-26(31)2/h9,11-15,17-23,25,30H,6-8,10,16,24H2,1-5H3,(H,37,41)(H,38,42)/t30-/m0/s1
• InChIKey: JGYFDSXCZMRGFR-PMERELPUSA-N
• XLogP: 7.58
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide?

The IUPAC name of N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide (CID 98402824) is N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide.

What is the SMILES notation for N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide?

The canonical SMILES for N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide is CCCCCCc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2C)cc1.

What is the InChIKey of N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide?

The InChIKey is JGYFDSXCZMRGFR-PMERELPUSA-N. The full InChI is InChI=1S/C36H44N4O2/c1-6-7-8-10-16-27-20-22-29(23-21-27)34(41)37-30(24-28-17-11-9-12-18-28)35(42)38-33-25-32(36(3,4)5)39-40(33)31-19-14-13-15-26(31)2/h9,11-15,17-23,25,30H,6-8,10,16,24H2,1-5H3,(H,37,41)(H,38,42)/t30-/m0/s1.

What are the key properties of N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide?

N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide has a molecular weight of 564.77 g/mol, XLogP of 7.58, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide is sourced from PubChem (CID 98402824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).