tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate

C37H59N7O7S — CID 174271432

About tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate (PubChem CID 174271432) has the molecular formula C37H59N7O7S and a molecular weight of 745.99 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate
• PubChem CID: 174271432
• Molecular Formula: C37H59N7O7S
• Molecular Weight: 745.99 g/mol
• Exact Mass: 745.42
• IUPAC Name: tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate
• SMILES: C=C(CNC1CCC(=O)NC1=O)C(C)(OC)N1CCC(CN2CCN(c3cccc(S(=O)(=O)N4CCC(NC(=O)OC(C)(C)C)CC4)c3)CC2)CC1
• InChI: InChI=1S/C37H59N7O7S/c1-27(25-38-32-10-11-33(45)40-34(32)46)37(5,50-6)43-16-12-28(13-17-43)26-41-20-22-42(23-21-41)30-8-7-9-31(24-30)52(48,49)44-18-14-29(15-19-44)39-35(47)51-36(2,3)4/h7-9,24,28-29,32,38H,1,10-23,25-26H2,2-6H3,(H,39,47)(H,40,45,46)
• InChIKey: LIRQSOUXIWLTNZ-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 152.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.99
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate (CID 174271432) is tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate is C=C(CNC1CCC(=O)NC1=O)C(C)(OC)N1CCC(CN2CCN(c3cccc(S(=O)(=O)N4CCC(NC(=O)OC(C)(C)C)CC4)c3)CC2)CC1.

What is the InChIKey of tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate?

The InChIKey is LIRQSOUXIWLTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N7O7S/c1-27(25-38-32-10-11-33(45)40-34(32)46)37(5,50-6)43-16-12-28(13-17-43)26-41-20-22-42(23-21-41)30-8-7-9-31(24-30)52(48,49)44-18-14-29(15-19-44)39-35(47)51-36(2,3)4/h7-9,24,28-29,32,38H,1,10-23,25-26H2,2-6H3,(H,39,47)(H,40,45,46).

What are the key properties of tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate has a molecular weight of 745.99 g/mol, XLogP of 2.51, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[4-[[1-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-methoxybut-3-en-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 174271432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).