tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate

C35H49N5O8S — CID 177052936

About tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate

tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate (PubChem CID 177052936) has the molecular formula C35H49N5O8S and a molecular weight of 699.87 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate
• PubChem CID: 177052936
• Molecular Formula: C35H49N5O8S
• Molecular Weight: 699.87 g/mol
• Exact Mass: 699.33
• IUPAC Name: tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)N2CCC(C(=O)N3CCC(OCC#Cc4cccc(C5CCC(=O)NC5=O)c4)CC3)CC2)CC1
• InChI: InChI=1S/C35H49N5O8S/c1-35(2,3)48-34(44)36-28-13-21-40(22-14-28)49(45,46)39-19-11-26(12-20-39)33(43)38-17-15-29(16-18-38)47-23-5-7-25-6-4-8-27(24-25)30-9-10-31(41)37-32(30)42/h4,6,8,24,26,28-30H,9-23H2,1-3H3,(H,36,44)(H,37,41,42)
• InChIKey: ZUEXJNDYDCTWSZ-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 154.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.87
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate (CID 177052936) is tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)N2CCC(C(=O)N3CCC(OCC#Cc4cccc(C5CCC(=O)NC5=O)c4)CC3)CC2)CC1.

What is the InChIKey of tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate?

The InChIKey is ZUEXJNDYDCTWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O8S/c1-35(2,3)48-34(44)36-28-13-21-40(22-14-28)49(45,46)39-19-11-26(12-20-39)33(43)38-17-15-29(16-18-38)47-23-5-7-25-6-4-8-27(24-25)30-9-10-31(41)37-32(30)42/h4,6,8,24,26,28-30H,9-23H2,1-3H3,(H,36,44)(H,37,41,42).

What are the key properties of tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate has a molecular weight of 699.87 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 177052936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).