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

C28H32N4O7 — CID 167462744

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

tert-butyl N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynoyl]piperidin-4-yl]carbamate (PubChem CID 167462744) has the molecular formula C28H32N4O7 and a molecular weight of 536.59 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynoyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynoyl]piperidin-4-yl]carbamate
• PubChem CID: 167462744
• Molecular Formula: C28H32N4O7
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.23
• IUPAC Name: tert-butyl N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynoyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)CCC#Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C28H32N4O7/c1-28(2,3)39-27(38)29-18-13-15-31(16-14-18)22(34)10-5-4-7-17-8-6-9-19-23(17)26(37)32(25(19)36)20-11-12-21(33)30-24(20)35/h6,8-9,18,20H,5,10-16H2,1-3H3,(H,29,38)(H,30,33,35)
• InChIKey: LRMJDFJYCCZVDG-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of tert-butyl N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynoyl]piperidin-4-yl]carbamate (CID 167462744) is tert-butyl N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynoyl]piperidin-4-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)CCC#Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

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

The InChIKey is LRMJDFJYCCZVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7/c1-28(2,3)39-27(38)29-18-13-15-31(16-14-18)22(34)10-5-4-7-17-8-6-9-19-23(17)26(37)32(25(19)36)20-11-12-21(33)30-24(20)35/h6,8-9,18,20H,5,10-16H2,1-3H3,(H,29,38)(H,30,33,35).

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

tert-butyl N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynoyl]piperidin-4-yl]carbamate has a molecular weight of 536.59 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 167462744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).