tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C43H54N6O4 — CID 118319093

About tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 118319093) has the molecular formula C43H54N6O4 and a molecular weight of 718.94 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 118319093
• Molecular Formula: C43H54N6O4
• Molecular Weight: 718.94 g/mol
• Exact Mass: 718.42
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)c4c3CCC43CCCC3)cc2)[nH]1
• InChI: InChI=1S/C43H54N6O4/c1-41(2,3)52-39(50)48-23-9-11-34(48)37-44-25-32(46-37)28-15-13-27(14-16-28)29-17-18-31(36-30(29)19-22-43(36)20-7-8-21-43)33-26-45-38(47-33)35-12-10-24-49(35)40(51)53-42(4,5)6/h13-18,25-26,34-35H,7-12,19-24H2,1-6H3,(H,44,46)(H,45,47)/t34-,35-/m0/s1
• InChIKey: CWBHOZOCLHIYBB-PXLJZGITSA-N
• XLogP: 10.04
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.94
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 118319093) is tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)c4c3CCC43CCCC3)cc2)[nH]1.

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

The InChIKey is CWBHOZOCLHIYBB-PXLJZGITSA-N. The full InChI is InChI=1S/C43H54N6O4/c1-41(2,3)52-39(50)48-23-9-11-34(48)37-44-25-32(46-37)28-15-13-27(14-16-28)29-17-18-31(36-30(29)19-22-43(36)20-7-8-21-43)33-26-45-38(47-33)35-12-10-24-49(35)40(51)53-42(4,5)6/h13-18,25-26,34-35H,7-12,19-24H2,1-6H3,(H,44,46)(H,45,47)/t34-,35-/m0/s1.

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

tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 718.94 g/mol, XLogP of 10.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118319093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).