tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C36H42N6O4 — CID 59481364

About tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59481364) has the molecular formula C36H42N6O4 and a molecular weight of 626.79 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 59481364
• Molecular Formula: C36H42N6O4
• Molecular Weight: 626.79 g/mol
• Exact Mass: 626.35
• IUPAC Name: tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: [2H]c1c([2H])c(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)c([2H])c([2H])c1C#Cc1ccc2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2c1
• InChI: InChI=1S/C36H42N6O4/c1-35(2,3)45-33(43)41-19-7-9-29(41)31-37-22-28(40-31)25-16-13-23(14-17-25)11-12-24-15-18-26-27(21-24)39-32(38-26)30-10-8-20-42(30)34(44)46-36(4,5)6/h13-18,21-22,29-30H,7-10,19-20H2,1-6H3,(H,37,40)(H,38,39)/t29-,30-/m0/s1/i13D,14D,16D,17D
• InChIKey: SDBVOQDYACPYMS-LIWQOWAISA-N
• XLogP: 7.50
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.79
LogP ≤ 5	7.50
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 (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 59481364) is tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is [2H]c1c([2H])c(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)c([2H])c([2H])c1C#Cc1ccc2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2c1.

What is the InChIKey of tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is SDBVOQDYACPYMS-LIWQOWAISA-N. The full InChI is InChI=1S/C36H42N6O4/c1-35(2,3)45-33(43)41-19-7-9-29(41)31-37-22-28(40-31)25-16-13-23(14-17-25)11-12-24-15-18-26-27(21-24)39-32(38-26)30-10-8-20-42(30)34(44)46-36(4,5)6/h13-18,21-22,29-30H,7-10,19-20H2,1-6H3,(H,37,40)(H,38,39)/t29-,30-/m0/s1/i13D,14D,16D,17D.

What are the key properties of tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 626.79 g/mol, XLogP of 7.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59481364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).