1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide

C40H45N5O4 — CID 143659066

About 1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide

1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide (PubChem CID 143659066) has the molecular formula C40H45N5O4 and a molecular weight of 659.83 g/mol. Its IUPAC name is 1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide
• PubChem CID: 143659066
• Molecular Formula: C40H45N5O4
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.35
• IUPAC Name: 1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide
• SMILES: Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)C3CCCCN3C(=O)C(Cc3ccccc3)NC(=O)CC(C)(C)C)cc2)c1
• InChI: InChI=1S/C40H45N5O4/c1-27-14-21-35(46)32(23-27)37-30(26-44(5)43-37)18-15-28-16-19-31(20-17-28)41-38(48)34-13-9-10-22-45(34)39(49)33(24-29-11-7-6-8-12-29)42-36(47)25-40(2,3)4/h6-8,11-12,14,16-17,19-21,23,26,33-34,46H,9-10,13,22,24-25H2,1-5H3,(H,41,48)(H,42,47)
• InChIKey: INYWSIGJUKDVOT-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide?

The IUPAC name of 1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide (CID 143659066) is 1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide.

What is the SMILES notation for 1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide?

The canonical SMILES for 1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide is Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)C3CCCCN3C(=O)C(Cc3ccccc3)NC(=O)CC(C)(C)C)cc2)c1.

What is the InChIKey of 1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide?

The InChIKey is INYWSIGJUKDVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O4/c1-27-14-21-35(46)32(23-27)37-30(26-44(5)43-37)18-15-28-16-19-31(20-17-28)41-38(48)34-13-9-10-22-45(34)39(49)33(24-29-11-7-6-8-12-29)42-36(47)25-40(2,3)4/h6-8,11-12,14,16-17,19-21,23,26,33-34,46H,9-10,13,22,24-25H2,1-5H3,(H,41,48)(H,42,47).

What are the key properties of 1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide?

1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide has a molecular weight of 659.83 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 143659066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).