tert-butyl (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate

C41H48N6O5 — CID 58300246

About tert-butyl (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate

tert-butyl (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 58300246) has the molecular formula C41H48N6O5 and a molecular weight of 704.87 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
• PubChem CID: 58300246
• Molecular Formula: C41H48N6O5
• Molecular Weight: 704.87 g/mol
• Exact Mass: 704.37
• IUPAC Name: tert-butyl (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
• SMILES: C=C1C[C@@H](c2ncc(-c3ccc(C#Cc4ccc5nc([C@@H]6C[C@@]7(CCCOC7)CN6C(=O)OC(C)(C)C)[nH]c5c4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C41H48N6O5/c1-26-19-33(46(23-26)37(48)51-39(2,3)4)35-42-22-32(45-35)29-14-11-27(12-15-29)9-10-28-13-16-30-31(20-28)44-36(43-30)34-21-41(17-8-18-50-25-41)24-47(34)38(49)52-40(5,6)7/h11-16,20,22,33-34H,1,8,17-19,21,23-25H2,2-7H3,(H,42,45)(H,43,44)/t33-,34-,41-/m0/s1
• InChIKey: YRPUOPYWMDFWKO-SMEDWNEGSA-N
• XLogP: 8.07
• TPSA: 125.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.87
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate?

The IUPAC name of tert-butyl (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate (CID 58300246) is tert-butyl (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate.

What is the SMILES notation for tert-butyl (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate?

The canonical SMILES for tert-butyl (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate is C=C1C[C@@H](c2ncc(-c3ccc(C#Cc4ccc5nc([C@@H]6C[C@@]7(CCCOC7)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 (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate?

The InChIKey is YRPUOPYWMDFWKO-SMEDWNEGSA-N. The full InChI is InChI=1S/C41H48N6O5/c1-26-19-33(46(23-26)37(48)51-39(2,3)4)35-42-22-32(45-35)29-14-11-27(12-15-29)9-10-28-13-16-30-31(20-28)44-36(43-30)34-21-41(17-8-18-50-25-41)24-47(34)38(49)52-40(5,6)7/h11-16,20,22,33-34H,1,8,17-19,21,23-25H2,2-7H3,(H,42,45)(H,43,44)/t33-,34-,41-/m0/s1.

What are the key properties of tert-butyl (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate?

tert-butyl (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 704.87 g/mol, XLogP of 8.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5S)-3-[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]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 58300246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).