tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate

C29H38N6O7 — CID 170395871

About tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate (PubChem CID 170395871) has the molecular formula C29H38N6O7 and a molecular weight of 582.66 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate
• PubChem CID: 170395871
• Molecular Formula: C29H38N6O7
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.28
• IUPAC Name: tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)CN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C29H38N6O7/c1-29(2,3)42-28(41)30-18-8-10-34(11-9-18)24(37)17-32-12-14-33(15-13-32)19-4-5-20-21(16-19)27(40)35(26(20)39)22-6-7-23(36)31-25(22)38/h4-5,16,18,22H,6-15,17H2,1-3H3,(H,30,41)(H,31,36,38)
• InChIKey: DHJOPMXSKBTDGV-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 148.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate (CID 170395871) is tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)CN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate?

The InChIKey is DHJOPMXSKBTDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O7/c1-29(2,3)42-28(41)30-18-8-10-34(11-9-18)24(37)17-32-12-14-33(15-13-32)19-4-5-20-21(16-19)27(40)35(26(20)39)22-6-7-23(36)31-25(22)38/h4-5,16,18,22H,6-15,17H2,1-3H3,(H,30,41)(H,31,36,38).

What are the key properties of tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate has a molecular weight of 582.66 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 170395871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).