N-[(2S)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide

C34H41N5O3 — CID 69252001

About N-[(2S)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide

N-[(2S)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide (PubChem CID 69252001) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide
• PubChem CID: 69252001
• Molecular Formula: C34H41N5O3
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.32
• IUPAC Name: N-[(2S)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide
• SMILES: CC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2CCCCCC(=O)NC(=O)[C@@H](N)Cc2ccc(CO)cc2)cc1
• InChI: InChI=1S/C34H41N5O3/c1-34(2,3)26-16-18-27(19-17-26)39-28(22-31(38-39)30-10-7-8-20-36-30)9-5-4-6-11-32(41)37-33(42)29(35)21-24-12-14-25(23-40)15-13-24/h7-8,10,12-20,22,29,40H,4-6,9,11,21,23,35H2,1-3H3,(H,37,41,42)/t29-/m0/s1
• InChIKey: NSFBBHBQTOEQBG-LJAQVGFWSA-N
• XLogP: 5.04
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	5.04
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-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?

The IUPAC name of N-[(2S)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide (CID 69252001) is N-[(2S)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide.

What is the SMILES notation for N-[(2S)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?

The canonical SMILES for N-[(2S)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide is CC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2CCCCCC(=O)NC(=O)[C@@H](N)Cc2ccc(CO)cc2)cc1.

What is the InChIKey of N-[(2S)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?

The InChIKey is NSFBBHBQTOEQBG-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H41N5O3/c1-34(2,3)26-16-18-27(19-17-26)39-28(22-31(38-39)30-10-7-8-20-36-30)9-5-4-6-11-32(41)37-33(42)29(35)21-24-12-14-25(23-40)15-13-24/h7-8,10,12-20,22,29,40H,4-6,9,11,21,23,35H2,1-3H3,(H,37,41,42)/t29-/m0/s1.

What are the key properties of N-[(2S)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?

N-[(2S)-2-amino-3-[4-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide has a molecular weight of 567.73 g/mol, XLogP of 5.04, 12 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-(hydroxymethyl)phenyl]propanoyl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide is sourced from PubChem (CID 69252001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).