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

C41H50N6O4 — CID 163836513

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

tert-butyl (2S,4S)-4-methyl-2-[1-methyl-6-[4-[3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 163836513) has the molecular formula C41H50N6O4 and a molecular weight of 690.89 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-methyl-2-[1-methyl-6-[4-[3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-methyl-2-[1-methyl-6-[4-[3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 163836513
• Molecular Formula: C41H50N6O4
• Molecular Weight: 690.89 g/mol
• Exact Mass: 690.39
• IUPAC Name: tert-butyl (2S,4S)-4-methyl-2-[1-methyl-6-[4-[3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: C[C@H]1C[C@@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)OC(C)(C)C)n(C)c6c5)cc4)cc3n2C)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C41H50N6O4/c1-25-21-35(47(24-25)39(49)51-41(5,6)7)37-43-31-19-17-29(23-34(31)45(37)9)27-14-12-26(13-15-27)28-16-18-30-33(22-28)44(8)36(42-30)32-11-10-20-46(32)38(48)50-40(2,3)4/h12-19,22-23,25,32,35H,10-11,20-21,24H2,1-9H3/t25-,32-,35-/m0/s1
• InChIKey: OIEYEXBIXCQPJO-OLVMLEJJSA-N
• XLogP: 9.18
• TPSA: 94.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.89
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-methyl-2-[1-methyl-6-[4-[3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-methyl-2-[1-methyl-6-[4-[3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 163836513) is tert-butyl (2S,4S)-4-methyl-2-[1-methyl-6-[4-[3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,4S)-4-methyl-2-[1-methyl-6-[4-[3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate is C[C@H]1C[C@@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)OC(C)(C)C)n(C)c6c5)cc4)cc3n2C)N(C(=O)OC(C)(C)C)C1.

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

The InChIKey is OIEYEXBIXCQPJO-OLVMLEJJSA-N. The full InChI is InChI=1S/C41H50N6O4/c1-25-21-35(47(24-25)39(49)51-41(5,6)7)37-43-31-19-17-29(23-34(31)45(37)9)27-14-12-26(13-15-27)28-16-18-30-33(22-28)44(8)36(42-30)32-11-10-20-46(32)38(48)50-40(2,3)4/h12-19,22-23,25,32,35H,10-11,20-21,24H2,1-9H3/t25-,32-,35-/m0/s1.

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

tert-butyl (2S,4S)-4-methyl-2-[1-methyl-6-[4-[3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 690.89 g/mol, XLogP of 9.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-methyl-2-[1-methyl-6-[4-[3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163836513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).