9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate

C36H38N6O6 — CID 178109904

About 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 178109904) has the molecular formula C36H38N6O6 and a molecular weight of 650.74 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 178109904
• Molecular Formula: C36H38N6O6
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.29
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: NCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCN(c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C36H38N6O6/c37-15-14-29(38-36(47)48-21-28-24-8-3-1-6-22(24)23-7-2-4-9-25(23)28)35(46)41-18-16-40(17-19-41)30-11-5-10-26-27(30)20-42(34(26)45)31-12-13-32(43)39-33(31)44/h1-11,28-29,31H,12-21,37H2,(H,38,47)(H,39,43,44)/t29-,31?/m0/s1
• InChIKey: YDNQNCLDLVQBMO-QHSFNAQHSA-N
• XLogP: 2.35
• TPSA: 154.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate (CID 178109904) is 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate is NCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCN(c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is YDNQNCLDLVQBMO-QHSFNAQHSA-N. The full InChI is InChI=1S/C36H38N6O6/c37-15-14-29(38-36(47)48-21-28-24-8-3-1-6-22(24)23-7-2-4-9-25(23)28)35(46)41-18-16-40(17-19-41)30-11-5-10-26-27(30)20-42(34(26)45)31-12-13-32(43)39-33(31)44/h1-11,28-29,31H,12-21,37H2,(H,38,47)(H,39,43,44)/t29-,31?/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 650.74 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 178109904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).