tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane

C34H44N6O4S2 — CID 158836461

About tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane

tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane (PubChem CID 158836461) has the molecular formula C34H44N6O4S2 and a molecular weight of 664.90 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
• PubChem CID: 158836461
• Molecular Formula: C34H44N6O4S2
• Molecular Weight: 664.90 g/mol
• Exact Mass: 664.29
• IUPAC Name: tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(C#Cc3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)[nH]1.S.S
• InChI: InChI=1S/C34H40N6O4.2H2S/c1-33(2,3)43-31(41)39-19-7-9-27(39)29-35-21-25(37-29)17-15-23-11-13-24(14-12-23)16-18-26-22-36-30(38-26)28-10-8-20-40(28)32(42)44-34(4,5)6;;/h11-14,21-22,27-28H,7-10,19-20H2,1-6H3,(H,35,37)(H,36,38);2*1H2/t27-,28-;;/m0../s1
• InChIKey: IXRVOHILLGLEHY-QLBXQKMFSA-N
• XLogP: 6.30
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.90
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The IUPAC name of tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane (CID 158836461) is tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane.

What is the SMILES notation for tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The canonical SMILES for tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(C#Cc3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)[nH]1.S.S.

What is the InChIKey of tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The InChIKey is IXRVOHILLGLEHY-QLBXQKMFSA-N. The full InChI is InChI=1S/C34H40N6O4.2H2S/c1-33(2,3)43-31(41)39-19-7-9-27(39)29-35-21-25(37-29)17-15-23-11-13-24(14-12-23)16-18-26-22-36-30(38-26)28-10-8-20-40(28)32(42)44-34(4,5)6;;/h11-14,21-22,27-28H,7-10,19-20H2,1-6H3,(H,35,37)(H,36,38);2*1H2/t27-,28-;;/m0../s1.

What are the key properties of tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane has a molecular weight of 664.90 g/mol, XLogP of 6.30, 2 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-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 158836461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).