tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate

C47H56N4O4 — CID 161155783

About tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 161155783) has the molecular formula C47H56N4O4 and a molecular weight of 740.99 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate
• PubChem CID: 161155783
• Molecular Formula: C47H56N4O4
• Molecular Weight: 740.99 g/mol
• Exact Mass: 740.43
• IUPAC Name: tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate
• SMILES: CC1=C[C@@H](C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6C=C(C)CN6C(=O)OC(C)(C)C)C5)c5c4C4(CCCC4)CC5)cc3)C2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C47H56N4O4/c1-29-21-40(50(27-29)43(52)54-45(3,4)5)38-23-33(25-48-38)31-11-13-32(14-12-31)36-16-15-35(37-17-20-47(42(36)37)18-9-10-19-47)34-24-39(49-26-34)41-22-30(2)28-51(41)44(53)55-46(6,7)8/h11-16,21-22,25-26,40-41H,9-10,17-20,23-24,27-28H2,1-8H3/t40-,41-/m0/s1
• InChIKey: WZBMCVWSHDURBY-YATWDLPUSA-N
• XLogP: 10.61
• TPSA: 83.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.99
LogP ≤ 5	10.61
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-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate (CID 161155783) is tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate is CC1=C[C@@H](C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6C=C(C)CN6C(=O)OC(C)(C)C)C5)c5c4C4(CCCC4)CC5)cc3)C2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate?

The InChIKey is WZBMCVWSHDURBY-YATWDLPUSA-N. The full InChI is InChI=1S/C47H56N4O4/c1-29-21-40(50(27-29)43(52)54-45(3,4)5)38-23-33(25-48-38)31-11-13-32(14-12-31)36-16-15-35(37-17-20-47(42(36)37)18-9-10-19-47)34-24-39(49-26-34)41-22-30(2)28-51(41)44(53)55-46(6,7)8/h11-16,21-22,25-26,40-41H,9-10,17-20,23-24,27-28H2,1-8H3/t40-,41-/m0/s1.

What are the key properties of tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate?

tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 740.99 g/mol, XLogP of 10.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 161155783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).