tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate

C44H56N6O4 — CID 123621396

About tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate

tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 123621396) has the molecular formula C44H56N6O4 and a molecular weight of 732.97 g/mol. Its IUPAC name is tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
• PubChem CID: 123621396
• Molecular Formula: C44H56N6O4
• Molecular Weight: 732.97 g/mol
• Exact Mass: 732.44
• IUPAC Name: tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
• SMILES: C=CC1CCC(C2N=C(c3ccc(-c4ccc5cc(C6=NC(C7CCC(C)N7C(=O)OC(C)(C)C)NC6)ccc5c4)cc3)CN2C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H56N6O4/c1-10-34-20-22-38(50(34)42(52)54-44(6,7)8)40-47-36(26-48(40)9)29-14-12-28(13-15-29)30-16-17-32-24-33(19-18-31(32)23-30)35-25-45-39(46-35)37-21-11-27(2)49(37)41(51)53-43(3,4)5/h10,12-19,23-24,27,34,37-40,45H,1,11,20-22,25-26H2,2-9H3
• InChIKey: WULKFJGPBXZGSB-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 99.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate (CID 123621396) is tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate is C=CC1CCC(C2N=C(c3ccc(-c4ccc5cc(C6=NC(C7CCC(C)N7C(=O)OC(C)(C)C)NC6)ccc5c4)cc3)CN2C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

The InChIKey is WULKFJGPBXZGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N6O4/c1-10-34-20-22-38(50(34)42(52)54-44(6,7)8)40-47-36(26-48(40)9)29-14-12-28(13-15-29)30-16-17-32-24-33(19-18-31(32)23-30)35-25-45-39(46-35)37-21-11-27(2)49(37)41(51)53-43(3,4)5/h10,12-19,23-24,27,34,37-40,45H,1,11,20-22,25-26H2,2-9H3.

What are the key properties of tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 732.97 g/mol, XLogP of 8.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123621396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).