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

C37H44N6O5 — CID 155068701

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

tert-butyl (2R)-2-[5-[4-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 155068701) has the molecular formula C37H44N6O5 and a molecular weight of 652.80 g/mol. Its IUPAC name is tert-butyl (2R)-2-[5-[4-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[5-[4-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 155068701
• Molecular Formula: C37H44N6O5
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.34
• IUPAC Name: tert-butyl (2R)-2-[5-[4-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@]5(C)CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2[nH]1
• InChI: InChI=1S/C37H44N6O5/c1-35(2,3)47-33(45)42-22-26(44)20-30(42)31-39-27-16-13-24(19-28(27)40-31)10-9-23-11-14-25(15-12-23)29-21-38-32(41-29)37(7)17-8-18-43(37)34(46)48-36(4,5)6/h11-16,19,21,26,30,44H,8,17-18,20,22H2,1-7H3,(H,38,41)(H,39,40)/t26-,30+,37-/m1/s1
• InChIKey: RQJIOJBRIYSAFO-SCGHQDTESA-N
• XLogP: 6.64
• TPSA: 136.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[5-[4-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[5-[4-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidine-1-carboxylate (CID 155068701) is tert-butyl (2R)-2-[5-[4-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R)-2-[5-[4-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@]5(C)CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2[nH]1.

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

The InChIKey is RQJIOJBRIYSAFO-SCGHQDTESA-N. The full InChI is InChI=1S/C37H44N6O5/c1-35(2,3)47-33(45)42-22-26(44)20-30(42)31-39-27-16-13-24(19-28(27)40-31)10-9-23-11-14-25(15-12-23)29-21-38-32(41-29)37(7)17-8-18-43(37)34(46)48-36(4,5)6/h11-16,19,21,26,30,44H,8,17-18,20,22H2,1-7H3,(H,38,41)(H,39,40)/t26-,30+,37-/m1/s1.

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

tert-butyl (2R)-2-[5-[4-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 652.80 g/mol, XLogP of 6.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[5-[4-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 155068701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).