N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide

C30H35N5O3 — CID 22385800

About N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide

N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide (PubChem CID 22385800) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide
• PubChem CID: 22385800
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide
• SMILES: CCCCn1nc(-c2ccc3ncccc3c2)cc1CCCCC(=O)NC(=O)C(N)Cc1ccc(O)cc1
• InChI: InChI=1S/C30H35N5O3/c1-2-3-17-35-24(20-28(34-35)23-12-15-27-22(19-23)7-6-16-32-27)8-4-5-9-29(37)33-30(38)26(31)18-21-10-13-25(36)14-11-21/h6-7,10-16,19-20,26,36H,2-5,8-9,17-18,31H2,1H3,(H,33,37,38)
• InChIKey: RJERKMPQFHEYER-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.53
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-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide?

The IUPAC name of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide (CID 22385800) is N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide.

What is the SMILES notation for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide?

The canonical SMILES for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide is CCCCn1nc(-c2ccc3ncccc3c2)cc1CCCCC(=O)NC(=O)C(N)Cc1ccc(O)cc1.

What is the InChIKey of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide?

The InChIKey is RJERKMPQFHEYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-2-3-17-35-24(20-28(34-35)23-12-15-27-22(19-23)7-6-16-32-27)8-4-5-9-29(37)33-30(38)26(31)18-21-10-13-25(36)14-11-21/h6-7,10-16,19-20,26,36H,2-5,8-9,17-18,31H2,1H3,(H,33,37,38).

What are the key properties of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide?

N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide has a molecular weight of 513.64 g/mol, XLogP of 4.53, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-5-(1-butyl-3-quinolin-6-ylpyrazol-5-yl)pentanamide is sourced from PubChem (CID 22385800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).