tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate

C38H46N6O4 — CID 67387194

About tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 67387194) has the molecular formula C38H46N6O4 and a molecular weight of 650.82 g/mol. Its IUPAC name is tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
• PubChem CID: 67387194
• Molecular Formula: C38H46N6O4
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.36
• IUPAC Name: tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
• SMILES: CCC1=CC(c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C38H46N6O4/c1-8-24-20-32(44(23-24)36(46)48-38(5,6)7)34-40-22-30(42-34)28-17-13-26(14-18-28)25-11-15-27(16-12-25)29-21-39-33(41-29)31-10-9-19-43(31)35(45)47-37(2,3)4/h11-18,20-22,31-32H,8-10,19,23H2,1-7H3,(H,39,41)(H,40,42)/t31-,32?/m0/s1
• InChIKey: KQMZNGPOMQWSHQ-CYZZXXEPSA-N
• XLogP: 8.83
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate?

The IUPAC name of tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate (CID 67387194) is tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate is CCC1=CC(c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate?

The InChIKey is KQMZNGPOMQWSHQ-CYZZXXEPSA-N. The full InChI is InChI=1S/C38H46N6O4/c1-8-24-20-32(44(23-24)36(46)48-38(5,6)7)34-40-22-30(42-34)28-17-13-26(14-18-28)25-11-15-27(16-12-25)29-21-39-33(41-29)31-10-9-19-43(31)35(45)47-37(2,3)4/h11-18,20-22,31-32H,8-10,19,23H2,1-7H3,(H,39,41)(H,40,42)/t31-,32?/m0/s1.

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

tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 650.82 g/mol, XLogP of 8.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 67387194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).