tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C31H34N6O2S — CID 130414949

About tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 130414949) has the molecular formula C31H34N6O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 130414949
• Molecular Formula: C31H34N6O2S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.25
• IUPAC Name: tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)sc2cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc23)[nH]1
• InChI: InChI=1S/C31H34N6O2S/c1-31(2,3)39-30(38)37-13-5-7-25(37)29-34-17-24(36-29)19-9-11-21-20-10-8-18(14-26(20)40-27(21)15-19)23-16-33-28(35-23)22-6-4-12-32-22/h8-11,14-17,22,25,32H,4-7,12-13H2,1-3H3,(H,33,35)(H,34,36)/t22-,25-/m0/s1
• InChIKey: MGLMKHAWGNCVBT-DHLKQENFSA-N
• XLogP: 7.33
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 130414949) is tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)sc2cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc23)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is MGLMKHAWGNCVBT-DHLKQENFSA-N. The full InChI is InChI=1S/C31H34N6O2S/c1-31(2,3)39-30(38)37-13-5-7-25(37)29-34-17-24(36-29)19-9-11-21-20-10-8-18(14-26(20)40-27(21)15-19)23-16-33-28(35-23)22-6-4-12-32-22/h8-11,14-17,22,25,32H,4-7,12-13H2,1-3H3,(H,33,35)(H,34,36)/t22-,25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 554.72 g/mol, XLogP of 7.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130414949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).