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

C39H44N6O4 — CID 58300266

About tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 58300266) has the molecular formula C39H44N6O4 and a molecular weight of 660.82 g/mol. Its IUPAC name is tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 58300266
• Molecular Formula: C39H44N6O4
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.34
• IUPAC Name: tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: C=C1C[C@@H](c2ncc(-c3ccc(C#Cc4ccc5nc([C@@H]6CC7(CC7)CN6C(=O)OC(C)(C)C)[nH]c5c4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C39H44N6O4/c1-24-18-31(44(22-24)35(46)48-37(2,3)4)33-40-21-30(43-33)27-13-10-25(11-14-27)8-9-26-12-15-28-29(19-26)42-34(41-28)32-20-39(16-17-39)23-45(32)36(47)49-38(5,6)7/h10-15,19,21,31-32H,1,16-18,20,22-23H2,2-7H3,(H,40,43)(H,41,42)/t31-,32-/m0/s1
• InChIKey: QAESCQPGOJCMCT-ACHIHNKUSA-N
• XLogP: 8.05
• 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	660.82
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 58300266) is tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is C=C1C[C@@H](c2ncc(-c3ccc(C#Cc4ccc5nc([C@@H]6CC7(CC7)CN6C(=O)OC(C)(C)C)[nH]c5c4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.

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

The InChIKey is QAESCQPGOJCMCT-ACHIHNKUSA-N. The full InChI is InChI=1S/C39H44N6O4/c1-24-18-31(44(22-24)35(46)48-37(2,3)4)33-40-21-30(43-33)27-13-10-25(11-14-27)8-9-26-12-15-28-29(19-26)42-34(41-28)32-20-39(16-17-39)23-45(32)36(47)49-38(5,6)7/h10-15,19,21,31-32H,1,16-18,20,22-23H2,2-7H3,(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)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 660.82 g/mol, XLogP of 8.05, 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)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 58300266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).