N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide

C36H39N5O3 — CID 69250310

About N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide

N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide (PubChem CID 69250310) has the molecular formula C36H39N5O3 and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide.

Molecular Properties

• Compound Name: N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide
• PubChem CID: 69250310
• Molecular Formula: C36H39N5O3
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.31
• IUPAC Name: N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide
• SMILES: CC(C)(C)c1ccc(-n2nc(-c3cc4ccccc4cn3)cc2CCCCC(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1
• InChI: InChI=1S/C36H39N5O3/c1-36(2,3)27-14-16-28(17-15-27)41-29(22-33(40-41)32-21-25-8-4-5-9-26(25)23-38-32)10-6-7-11-34(43)39-35(44)31(37)20-24-12-18-30(42)19-13-24/h4-5,8-9,12-19,21-23,31,42H,6-7,10-11,20,37H2,1-3H3,(H,39,43,44)/t31-/m0/s1
• InChIKey: CCHPYCQKMSYGPQ-HKBQPEDESA-N
• XLogP: 6.02
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
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 N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide?

The IUPAC name of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide (CID 69250310) is N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide.

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

The canonical SMILES for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide is CC(C)(C)c1ccc(-n2nc(-c3cc4ccccc4cn3)cc2CCCCC(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1.

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

The InChIKey is CCHPYCQKMSYGPQ-HKBQPEDESA-N. The full InChI is InChI=1S/C36H39N5O3/c1-36(2,3)27-14-16-28(17-15-27)41-29(22-33(40-41)32-21-25-8-4-5-9-26(25)23-38-32)10-6-7-11-34(43)39-35(44)31(37)20-24-12-18-30(42)19-13-24/h4-5,8-9,12-19,21-23,31,42H,6-7,10-11,20,37H2,1-3H3,(H,39,43,44)/t31-/m0/s1.

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

N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide has a molecular weight of 589.74 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]pentanamide is sourced from PubChem (CID 69250310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).