3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C35H42N4O4 — CID 155152586

About 3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155152586) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is 3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155152586
• Molecular Formula: C35H42N4O4
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.32
• IUPAC Name: 3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(C)c1ccc(C[C@H](N)C(=O)N2CCC(CCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C35H42N4O4/c1-35(2,3)26-13-11-24(12-14-26)21-29(36)34(43)38-19-17-23(18-20-38)7-4-5-8-25-9-6-10-27-28(25)22-39(33(27)42)30-15-16-31(40)37-32(30)41/h6,9-14,23,29-30H,4,7,15-22,36H2,1-3H3,(H,37,40,41)/t29-,30?/m0/s1
• InChIKey: GSLNASDRDSLREW-UFXYQILXSA-N
• XLogP: 3.69
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155152586) is 3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(C)c1ccc(C[C@H](N)C(=O)N2CCC(CCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

What is the InChIKey of 3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GSLNASDRDSLREW-UFXYQILXSA-N. The full InChI is InChI=1S/C35H42N4O4/c1-35(2,3)26-13-11-24(12-14-26)21-29(36)34(43)38-19-17-23(18-20-38)7-4-5-8-25-9-6-10-27-28(25)22-39(33(27)42)30-15-16-31(40)37-32(30)41/h6,9-14,23,29-30H,4,7,15-22,36H2,1-3H3,(H,37,40,41)/t29-,30?/m0/s1.

What are the key properties of 3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 582.75 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[1-[(2S)-2-amino-3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155152586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).