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

C39H50N6O4 — CID 91443814

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

tert-butyl 2-methyl-2-[1-methyl-5-[4-[2-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]ethenyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 91443814) has the molecular formula C39H50N6O4 and a molecular weight of 666.87 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[1-methyl-5-[4-[2-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]ethenyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-methyl-2-[1-methyl-5-[4-[2-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]ethenyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 91443814
• Molecular Formula: C39H50N6O4
• Molecular Weight: 666.87 g/mol
• Exact Mass: 666.39
• IUPAC Name: tert-butyl 2-methyl-2-[1-methyl-5-[4-[2-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]ethenyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: Cn1c(-c2ccc(C=Cc3ccc4nc(C5CCCN5C(=O)OC(C)(C)C)n(C)c4c3)cc2)cnc1C1(C)CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H50N6O4/c1-37(2,3)48-35(46)44-22-10-12-30(44)33-41-29-20-17-27(24-31(29)42(33)8)14-13-26-15-18-28(19-16-26)32-25-40-34(43(32)9)39(7)21-11-23-45(39)36(47)49-38(4,5)6/h13-20,24-25,30H,10-12,21-23H2,1-9H3
• InChIKey: NGEPZNIVFUJBQL-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 94.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.87
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-methyl-2-[1-methyl-5-[4-[2-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]ethenyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate (CID 91443814) is tert-butyl 2-methyl-2-[1-methyl-5-[4-[2-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]ethenyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-methyl-2-[1-methyl-5-[4-[2-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]ethenyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate is Cn1c(-c2ccc(C=Cc3ccc4nc(C5CCCN5C(=O)OC(C)(C)C)n(C)c4c3)cc2)cnc1C1(C)CCCN1C(=O)OC(C)(C)C.

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

The InChIKey is NGEPZNIVFUJBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N6O4/c1-37(2,3)48-35(46)44-22-10-12-30(44)33-41-29-20-17-27(24-31(29)42(33)8)14-13-26-15-18-28(19-16-26)32-25-40-34(43(32)9)39(7)21-11-23-45(39)36(47)49-38(4,5)6/h13-20,24-25,30H,10-12,21-23H2,1-9H3.

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

tert-butyl 2-methyl-2-[1-methyl-5-[4-[2-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]ethenyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 666.87 g/mol, XLogP of 8.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methyl-2-[1-methyl-5-[4-[2-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]ethenyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91443814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).