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

C37H43N5O2 — CID 90181253

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

tert-butyl (2S)-2-[5-[2-[7-[2-(2-cyclopentyl-1H-imidazol-5-yl)ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90181253) has the molecular formula C37H43N5O2 and a molecular weight of 589.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-[7-[2-(2-cyclopentyl-1H-imidazol-5-yl)ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[2-[7-[2-(2-cyclopentyl-1H-imidazol-5-yl)ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 90181253
• Molecular Formula: C37H43N5O2
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.34
• IUPAC Name: tert-butyl (2S)-2-[5-[2-[7-[2-(2-cyclopentyl-1H-imidazol-5-yl)ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(C#Cc3cnc(C4CCCC4)[nH]3)c3c2CC2(CCCC2)C3)[nH]1
• InChI: InChI=1S/C37H43N5O2/c1-36(2,3)44-35(43)42-20-8-11-32(42)34-39-24-29(41-34)17-15-26-13-12-25(30-21-37(22-31(26)30)18-6-7-19-37)14-16-28-23-38-33(40-28)27-9-4-5-10-27/h12-13,23-24,27,32H,4-11,18-22H2,1-3H3,(H,38,40)(H,39,41)/t32-/m0/s1
• InChIKey: VZORYWOUULMWRW-YTTGMZPUSA-N
• XLogP: 7.32
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[5-[2-[7-[2-(2-cyclopentyl-1H-imidazol-5-yl)ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 90181253) is tert-butyl (2S)-2-[5-[2-[7-[2-(2-cyclopentyl-1H-imidazol-5-yl)ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[5-[2-[7-[2-(2-cyclopentyl-1H-imidazol-5-yl)ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(C#Cc3cnc(C4CCCC4)[nH]3)c3c2CC2(CCCC2)C3)[nH]1.

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

The InChIKey is VZORYWOUULMWRW-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H43N5O2/c1-36(2,3)44-35(43)42-20-8-11-32(42)34-39-24-29(41-34)17-15-26-13-12-25(30-21-37(22-31(26)30)18-6-7-19-37)14-16-28-23-38-33(40-28)27-9-4-5-10-27/h12-13,23-24,27,32H,4-11,18-22H2,1-3H3,(H,38,40)(H,39,41)/t32-/m0/s1.

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

tert-butyl (2S)-2-[5-[2-[7-[2-(2-cyclopentyl-1H-imidazol-5-yl)ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 589.78 g/mol, XLogP of 7.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[2-[7-[2-(2-cyclopentyl-1H-imidazol-5-yl)ethynyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90181253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).