tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C39H46N6O4 — CID 155068724

About tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 155068724) has the molecular formula C39H46N6O4 and a molecular weight of 662.84 g/mol. Its IUPAC name is tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 155068724
• Molecular Formula: C39H46N6O4
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.36
• IUPAC Name: tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CC6(CC6)CN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1
• InChI: InChI=1S/C39H46N6O4/c1-37(2,3)48-35(46)44-20-8-7-9-31(44)33-40-23-30(43-33)27-15-12-25(13-16-27)10-11-26-14-17-28-29(21-26)42-34(41-28)32-22-39(18-19-39)24-45(32)36(47)49-38(4,5)6/h12-17,21,23,31-32H,7-9,18-20,22,24H2,1-6H3,(H,40,43)(H,41,42)/t31-,32-/m0/s1
• InChIKey: ATZSBXPIAXZNIP-ACHIHNKUSA-N
• XLogP: 8.28
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 155068724) is tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CC6(CC6)CN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1.

What is the InChIKey of tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is ATZSBXPIAXZNIP-ACHIHNKUSA-N. The full InChI is InChI=1S/C39H46N6O4/c1-37(2,3)48-35(46)44-20-8-7-9-31(44)33-40-23-30(43-33)27-15-12-25(13-16-27)10-11-26-14-17-28-29(21-26)42-34(41-28)32-22-39(18-19-39)24-45(32)36(47)49-38(4,5)6/h12-17,21,23,31-32H,7-9,18-20,22,24H2,1-6H3,(H,40,43)(H,41,42)/t31-,32-/m0/s1.

What are the key properties of tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 662.84 g/mol, XLogP of 8.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 155068724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).