tert-butyl N-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate

C32H39N5O5 — CID 166753156

About tert-butyl N-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate

tert-butyl N-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate (PubChem CID 166753156) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate
• PubChem CID: 166753156
• Molecular Formula: C32H39N5O5
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.30
• IUPAC Name: tert-butyl N-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate
• SMILES: CN1c2cc(C#CC3CCN(Cc4ccc(NC(=O)OC(C)(C)C)cc4)CC3)ccc2N(C2CCC(=O)NC2=O)C1O
• InChI: InChI=1S/C32H39N5O5/c1-32(2,3)42-30(40)33-24-10-7-23(8-11-24)20-36-17-15-21(16-18-36)5-6-22-9-12-25-27(19-22)35(4)31(41)37(25)26-13-14-28(38)34-29(26)39/h7-12,19,21,26,31,41H,13-18,20H2,1-4H3,(H,33,40)(H,34,38,39)
• InChIKey: HQAMZSYYUNTVJR-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
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-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate (CID 166753156) is tert-butyl N-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate is CN1c2cc(C#CC3CCN(Cc4ccc(NC(=O)OC(C)(C)C)cc4)CC3)ccc2N(C2CCC(=O)NC2=O)C1O.

What is the InChIKey of tert-butyl N-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate?

The InChIKey is HQAMZSYYUNTVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-32(2,3)42-30(40)33-24-10-7-23(8-11-24)20-36-17-15-21(16-18-36)5-6-22-9-12-25-27(19-22)35(4)31(41)37(25)26-13-14-28(38)34-29(26)39/h7-12,19,21,26,31,41H,13-18,20H2,1-4H3,(H,33,40)(H,34,38,39).

What are the key properties of tert-butyl N-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate?

tert-butyl N-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate has a molecular weight of 573.69 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]ethynyl]piperidin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 166753156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).