tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate

C40H48N4O4 — CID 58432544

About tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 58432544) has the molecular formula C40H48N4O4 and a molecular weight of 648.85 g/mol. Its IUPAC name is tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate
• PubChem CID: 58432544
• Molecular Formula: C40H48N4O4
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.37
• IUPAC Name: tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate
• SMILES: CCC1=C[C@@H](C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)C5)cc4)cc3)C2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C40H48N4O4/c1-8-26-20-36(44(25-26)38(46)48-40(5,6)7)34-22-32(24-42-34)30-17-13-28(14-18-30)27-11-15-29(16-12-27)31-21-33(41-23-31)35-10-9-19-43(35)37(45)47-39(2,3)4/h11-18,20,23-24,35-36H,8-10,19,21-22,25H2,1-7H3/t35-,36-/m0/s1
• InChIKey: ATROBWUWGJTOGX-ZPGRZCPFSA-N
• XLogP: 9.08
• TPSA: 83.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
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 (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate (CID 58432544) is tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate is CCC1=C[C@@H](C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)C5)cc4)cc3)C2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate?

The InChIKey is ATROBWUWGJTOGX-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H48N4O4/c1-8-26-20-36(44(25-26)38(46)48-40(5,6)7)34-22-32(24-42-34)30-17-13-28(14-18-30)27-11-15-29(16-12-27)31-21-33(41-23-31)35-10-9-19-43(35)37(45)47-39(2,3)4/h11-18,20,23-24,35-36H,8-10,19,21-22,25H2,1-7H3/t35-,36-/m0/s1.

What are the key properties of tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate?

tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 648.85 g/mol, XLogP of 9.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 58432544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).