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

C28H40N6O6 — CID 167463444

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

tert-butyl N-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate (PubChem CID 167463444) has the molecular formula C28H40N6O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate
• PubChem CID: 167463444
• Molecular Formula: C28H40N6O6
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.30
• IUPAC Name: tert-butyl N-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)CN2CCN(c3ccc(C(=O)NC4CCC(=O)NC4=O)cc3)CC2)CC1
• InChI: InChI=1S/C28H40N6O6/c1-28(2,3)40-27(39)29-20-10-12-34(13-11-20)24(36)18-32-14-16-33(17-15-32)21-6-4-19(5-7-21)25(37)30-22-8-9-23(35)31-26(22)38/h4-7,20,22H,8-18H2,1-3H3,(H,29,39)(H,30,37)(H,31,35,38)
• InChIKey: BBHBKHBXPZTORV-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 140.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	0.86
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 tert-butyl N-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate (CID 167463444) is tert-butyl N-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)CN2CCN(c3ccc(C(=O)NC4CCC(=O)NC4=O)cc3)CC2)CC1.

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

The InChIKey is BBHBKHBXPZTORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O6/c1-28(2,3)40-27(39)29-20-10-12-34(13-11-20)24(36)18-32-14-16-33(17-15-32)21-6-4-19(5-7-21)25(37)30-22-8-9-23(35)31-26(22)38/h4-7,20,22H,8-18H2,1-3H3,(H,29,39)(H,30,37)(H,31,35,38).

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

tert-butyl N-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate has a molecular weight of 556.66 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 167463444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).