tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane

C37H50N6O4S2 — CID 158010392

About tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane

tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane (PubChem CID 158010392) has the molecular formula C37H50N6O4S2 and a molecular weight of 706.98 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
• PubChem CID: 158010392
• Molecular Formula: C37H50N6O4S2
• Molecular Weight: 706.98 g/mol
• Exact Mass: 706.33
• IUPAC Name: tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(CC=Cc3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1.S.S
• InChI: InChI=1S/C37H46N6O4.2H2S/c1-36(2,3)46-34(44)42-20-8-12-30(42)32-38-23-29(41-32)26-17-14-24(15-18-26)10-7-11-25-16-19-27-28(22-25)40-33(39-27)31-13-9-21-43(31)35(45)47-37(4,5)6;;/h7,11,14-19,22-23,30-31H,8-10,12-13,20-21H2,1-6H3,(H,38,41)(H,39,40);2*1H2/t30-,31-;;/m0../s1
• InChIKey: FEUUNNVBGIUSNT-YBZGWEFGSA-N
• XLogP: 8.58
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.98
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The IUPAC name of tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane (CID 158010392) is tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane.

What is the SMILES notation for tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The canonical SMILES for tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(CC=Cc3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1.S.S.

What is the InChIKey of tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The InChIKey is FEUUNNVBGIUSNT-YBZGWEFGSA-N. The full InChI is InChI=1S/C37H46N6O4.2H2S/c1-36(2,3)46-34(44)42-20-8-12-30(42)32-38-23-29(41-32)26-17-14-24(15-18-26)10-7-11-25-16-19-27-28(22-25)40-33(39-27)31-13-9-21-43(31)35(45)47-37(4,5)6;;/h7,11,14-19,22-23,30-31H,8-10,12-13,20-21H2,1-6H3,(H,38,41)(H,39,40);2*1H2/t30-,31-;;/m0../s1.

What are the key properties of tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane has a molecular weight of 706.98 g/mol, XLogP of 8.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 158010392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).