tert-butyl (2S,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate

C36H44N6O4 — CID 123893929

About tert-butyl (2S,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 123893929) has the molecular formula C36H44N6O4 and a molecular weight of 625.79 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
• PubChem CID: 123893929
• Molecular Formula: C36H44N6O4
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.35
• IUPAC Name: tert-butyl (2S,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
• SMILES: [2H]c1cc(C#Cc2cnc([C@@H]3C[C@H](C)CN3C(=O)OC(C)(C)C)[nH]2)ccc1C#Cc1cnc([C@@H]2C[C@H](C)CN2C(=O)OC(C)(C)C)[nH]1
• InChI: InChI=1S/C36H44N6O4/c1-23-17-29(41(21-23)33(43)45-35(3,4)5)31-37-19-27(39-31)15-13-25-9-11-26(12-10-25)14-16-28-20-38-32(40-28)30-18-24(2)22-42(30)34(44)46-36(6,7)8/h9-12,19-20,23-24,29-30H,17-18,21-22H2,1-8H3,(H,37,39)(H,38,40)/t23-,24-,29-,30-/m0/s1/i9D
• InChIKey: PEHACQMUYVQLCY-JYVGEYKVSA-N
• XLogP: 6.57
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	6.57
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,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate (CID 123893929) is tert-butyl (2S,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate is [2H]c1cc(C#Cc2cnc([C@@H]3C[C@H](C)CN3C(=O)OC(C)(C)C)[nH]2)ccc1C#Cc1cnc([C@@H]2C[C@H](C)CN2C(=O)OC(C)(C)C)[nH]1.

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

The InChIKey is PEHACQMUYVQLCY-JYVGEYKVSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-23-17-29(41(21-23)33(43)45-35(3,4)5)31-37-19-27(39-31)15-13-25-9-11-26(12-10-25)14-16-28-20-38-32(40-28)30-18-24(2)22-42(30)34(44)46-36(6,7)8/h9-12,19-20,23-24,29-30H,17-18,21-22H2,1-8H3,(H,37,39)(H,38,40)/t23-,24-,29-,30-/m0/s1/i9D.

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

tert-butyl (2S,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 625.79 g/mol, XLogP of 6.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123893929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).