tert-butyl N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate

C34H43N5O8S — CID 164557489

About tert-butyl N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate (PubChem CID 164557489) has the molecular formula C34H43N5O8S and a molecular weight of 681.81 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate
• PubChem CID: 164557489
• Molecular Formula: C34H43N5O8S
• Molecular Weight: 681.81 g/mol
• Exact Mass: 681.28
• IUPAC Name: tert-butyl N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(OC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)c2)CC1
• InChI: InChI=1S/C34H43N5O8S/c1-34(2,3)47-33(43)35-23-11-17-38(18-12-23)48(44,45)27-6-4-5-26(20-27)46-25-13-15-37(16-14-25)24-7-8-28-22(19-24)21-39(32(28)42)29-9-10-30(40)36-31(29)41/h4-8,19-20,23,25,29H,9-18,21H2,1-3H3,(H,35,43)(H,36,40,41)
• InChIKey: GMSXPDTZCFRSAP-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 154.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.81
LogP ≤ 5	3.17
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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate (CID 164557489) is tert-butyl N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(OC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)c2)CC1.

What is the InChIKey of tert-butyl N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate?

The InChIKey is GMSXPDTZCFRSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O8S/c1-34(2,3)47-33(43)35-23-11-17-38(18-12-23)48(44,45)27-6-4-5-26(20-27)46-25-13-15-37(16-14-25)24-7-8-28-22(19-24)21-39(32(28)42)29-9-10-30(40)36-31(29)41/h4-8,19-20,23,25,29H,9-18,21H2,1-3H3,(H,35,43)(H,36,40,41).

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

tert-butyl N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate has a molecular weight of 681.81 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxyphenyl]sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 164557489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).