tert-butyl (2S)-4-cyclopropyl-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

C41H48N4O4 — CID 58432467

About tert-butyl (2S)-4-cyclopropyl-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-cyclopropyl-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 58432467) has the molecular formula C41H48N4O4 and a molecular weight of 660.86 g/mol. Its IUPAC name is tert-butyl (2S)-4-cyclopropyl-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-cyclopropyl-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: 58432467
• Molecular Formula: C41H48N4O4
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.37
• IUPAC Name: tert-butyl (2S)-4-cyclopropyl-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: CC(C)(C)OC(=O)N1CC(C2CC2)=C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)OC(C)(C)C)C4)cc3)cc2)C1
• InChI: InChI=1S/C41H48N4O4/c1-40(2,3)48-38(46)44-19-7-8-36(44)34-20-31(23-42-34)28-13-9-26(10-14-28)27-11-15-29(16-12-27)32-21-35(43-24-32)37-22-33(30-17-18-30)25-45(37)39(47)49-41(4,5)6/h9-16,22-24,30,36-37H,7-8,17-21,25H2,1-6H3/t36-,37-/m0/s1
• InChIKey: KZMHZPBXQBLCHK-BCRBLDSWSA-N
• XLogP: 9.08
• TPSA: 83.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
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-cyclopropyl-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-cyclopropyl-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 58432467) is tert-butyl (2S)-4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 CC(C)(C)OC(=O)N1CC(C2CC2)=C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)OC(C)(C)C)C4)cc3)cc2)C1.

What is the InChIKey of tert-butyl (2S)-4-cyclopropyl-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 KZMHZPBXQBLCHK-BCRBLDSWSA-N. The full InChI is InChI=1S/C41H48N4O4/c1-40(2,3)48-38(46)44-19-7-8-36(44)34-20-31(23-42-34)28-13-9-26(10-14-28)27-11-15-29(16-12-27)32-21-35(43-24-32)37-22-33(30-17-18-30)25-45(37)39(47)49-41(4,5)6/h9-16,22-24,30,36-37H,7-8,17-21,25H2,1-6H3/t36-,37-/m0/s1.

What are the key properties of tert-butyl (2S)-4-cyclopropyl-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-cyclopropyl-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 660.86 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-cyclopropyl-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 58432467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).