tert-butyl N-[1-[3-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate

C36H47N7O5S — CID 164557340

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

tert-butyl N-[1-[3-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate (PubChem CID 164557340) has the molecular formula C36H47N7O5S and a molecular weight of 689.88 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate
• PubChem CID: 164557340
• Molecular Formula: C36H47N7O5S
• Molecular Weight: 689.88 g/mol
• Exact Mass: 689.34
• IUPAC Name: tert-butyl N-[1-[3-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(Sc2cccc(N3CCN(C4CN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)CC1
• InChI: InChI=1S/C36H47N7O5S/c1-36(2,3)48-35(47)37-25-11-13-42(14-12-25)49-29-6-4-5-26(20-29)39-15-17-40(18-16-39)28-22-41(23-28)27-7-8-30-24(19-27)21-43(34(30)46)31-9-10-32(44)38-33(31)45/h4-8,19-20,25,28,31H,9-18,21-23H2,1-3H3,(H,37,47)(H,38,44,45)
• InChIKey: YHDOFBRULFAODI-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.88
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[3-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate (CID 164557340) is tert-butyl N-[1-[3-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[3-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Sc2cccc(N3CCN(C4CN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)CC1.

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

The InChIKey is YHDOFBRULFAODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7O5S/c1-36(2,3)48-35(47)37-25-11-13-42(14-12-25)49-29-6-4-5-26(20-29)39-15-17-40(18-16-39)28-22-41(23-28)27-7-8-30-24(19-27)21-43(34(30)46)31-9-10-32(44)38-33(31)45/h4-8,19-20,25,28,31H,9-18,21-23H2,1-3H3,(H,37,47)(H,38,44,45).

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

tert-butyl N-[1-[3-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate has a molecular weight of 689.88 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate is sourced from PubChem (CID 164557340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).