tert-butyl (2S,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate

About tert-butyl (2S,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate

tert-butyl (2S,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate (PubChem CID 58432548) has the molecular formula C40H48N4O4 and a molecular weight of 648.85 g/mol. Its IUPAC name is tert-butyl (2S,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (2S,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate
PubChem CID	58432548
Molecular Formula	C40H48N4O4
Molecular Weight	648.85 g/mol
Exact Mass	648.37
IUPAC Name	tert-butyl (2S,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate
SMILES	C/C=C1\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/h8,11-18,23-24,35-36H,9-10,19-22,25H2,1-7H3/b26-8+/t35-,36-/m0/s1
InChIKey	GPJIHWTXQDEXRD-WXPCIOFRSA-N
XLogP	9.08
TPSA	83.80 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate (CID 58432548) is tert-butyl (2S,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate is C/C=C1\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,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate?

The InChIKey is GPJIHWTXQDEXRD-WXPCIOFRSA-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/h8,11-18,23-24,35-36H,9-10,19-22,25H2,1-7H3/b26-8+/t35-,36-/m0/s1.

What are the key properties of tert-butyl (2S,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate?

tert-butyl (2S,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate has a molecular weight of 648.85 g/mol, XLogP of 9.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4E)-4-ethylidene-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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58432548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).