tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane

C35H46N6O3S3 — CID 159849956

About tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane

tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane (PubChem CID 159849956) has the molecular formula C35H46N6O3S3 and a molecular weight of 694.99 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
• PubChem CID: 159849956
• Molecular Formula: C35H46N6O3S3
• Molecular Weight: 694.99 g/mol
• Exact Mass: 694.28
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
• SMILES: CC(C)C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2[nH]1.S.S.S
• InChI: InChI=1S/C35H40N6O3.3H2S/c1-22(2)33(42)40-18-6-9-30(40)32-37-26-17-14-24(20-27(26)38-32)11-10-23-12-15-25(16-13-23)28-21-36-31(39-28)29-8-7-19-41(29)34(43)44-35(3,4)5;;;/h12-17,20-22,29-30H,6-9,18-19H2,1-5H3,(H,36,39)(H,37,38);3*1H2/t29-,30-;;;/m0.../s1
• InChIKey: NPUMTTKCAAZCOU-BPTUYQQTSA-N
• XLogP: 7.08
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.99
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane (CID 159849956) is tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane is CC(C)C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2[nH]1.S.S.S.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The InChIKey is NPUMTTKCAAZCOU-BPTUYQQTSA-N. The full InChI is InChI=1S/C35H40N6O3.3H2S/c1-22(2)33(42)40-18-6-9-30(40)32-37-26-17-14-24(20-27(26)38-32)11-10-23-12-15-25(16-13-23)28-21-36-31(39-28)29-8-7-19-41(29)34(43)44-35(3,4)5;;;/h12-17,20-22,29-30H,6-9,18-19H2,1-5H3,(H,36,39)(H,37,38);3*1H2/t29-,30-;;;/m0.../s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane has a molecular weight of 694.99 g/mol, XLogP of 7.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 159849956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).