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

C39H44N6O4 — CID 135975024

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

1-[(2S)-2-(tert-butylcarbamoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide (PubChem CID 135975024) has the molecular formula C39H44N6O4 and a molecular weight of 660.82 g/mol. Its IUPAC name is 1-[(2S)-2-(tert-butylcarbamoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(tert-butylcarbamoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide
• PubChem CID: 135975024
• Molecular Formula: C39H44N6O4
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.34
• IUPAC Name: 1-[(2S)-2-(tert-butylcarbamoylamino)-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@H](Cc3ccccc3)NC(=O)NC(C)(C)C)cc2)c1
• InChI: InChI=1S/C39H44N6O4/c1-26-14-21-34(46)31(23-26)35-29(25-44(5)43-35)18-15-27-16-19-30(20-17-27)40-36(47)33-13-9-10-22-45(33)37(48)32(24-28-11-7-6-8-12-28)41-38(49)42-39(2,3)4/h6-8,11-12,14,16-17,19-21,23,25,32-33,46H,9-10,13,22,24H2,1-5H3,(H,40,47)(H2,41,42,49)/t32-,33?/m0/s1
• InChIKey: TUMWSEHFORBWOG-JEFWXSHNSA-N
• XLogP: 5.53
• TPSA: 128.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
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-[(2S)-2-(tert-butylcarbamoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-(tert-butylcarbamoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide (CID 135975024) is 1-[(2S)-2-(tert-butylcarbamoylamino)-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-[(2S)-2-(tert-butylcarbamoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-(tert-butylcarbamoylamino)-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@H](Cc3ccccc3)NC(=O)NC(C)(C)C)cc2)c1.

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

The InChIKey is TUMWSEHFORBWOG-JEFWXSHNSA-N. The full InChI is InChI=1S/C39H44N6O4/c1-26-14-21-34(46)31(23-26)35-29(25-44(5)43-35)18-15-27-16-19-30(20-17-27)40-36(47)33-13-9-10-22-45(33)37(48)32(24-28-11-7-6-8-12-28)41-38(49)42-39(2,3)4/h6-8,11-12,14,16-17,19-21,23,25,32-33,46H,9-10,13,22,24H2,1-5H3,(H,40,47)(H2,41,42,49)/t32-,33?/m0/s1.

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

1-[(2S)-2-(tert-butylcarbamoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide has a molecular weight of 660.82 g/mol, XLogP of 5.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(tert-butylcarbamoylamino)-3-phenylpropanoyl]-N-[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 135975024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).