tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate

C38H53N5O7 — CID 164593037

About tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate

tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate (PubChem CID 164593037) has the molecular formula C38H53N5O7 and a molecular weight of 691.87 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate
• PubChem CID: 164593037
• Molecular Formula: C38H53N5O7
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.39
• IUPAC Name: tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate
• SMILES: C[C@@H](NC(=O)OC(C)(C)C)c1cccc(OCCCCCCOCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
• InChI: InChI=1S/C38H53N5O7/c1-27(39-37(47)50-38(2,3)4)28-10-9-11-31(25-28)49-22-8-6-5-7-21-48-23-20-41-16-18-42(19-17-41)30-12-13-32-29(24-30)26-43(36(32)46)33-14-15-34(44)40-35(33)45/h9-13,24-25,27,33H,5-8,14-23,26H2,1-4H3,(H,39,47)(H,40,44,45)/t27-,33?/m1/s1
• InChIKey: NWYNGXQSDBRACQ-KOBZZRQBSA-N
• XLogP: 4.81
• TPSA: 129.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate (CID 164593037) is tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1cccc(OCCCCCCOCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1.

What is the InChIKey of tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate?

The InChIKey is NWYNGXQSDBRACQ-KOBZZRQBSA-N. The full InChI is InChI=1S/C38H53N5O7/c1-27(39-37(47)50-38(2,3)4)28-10-9-11-31(25-28)49-22-8-6-5-7-21-48-23-20-41-16-18-42(19-17-41)30-12-13-32-29(24-30)26-43(36(32)46)33-14-15-34(44)40-35(33)45/h9-13,24-25,27,33H,5-8,14-23,26H2,1-4H3,(H,39,47)(H,40,44,45)/t27-,33?/m1/s1.

What are the key properties of tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate?

tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate has a molecular weight of 691.87 g/mol, XLogP of 4.81, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 164593037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).