2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane

C44H44N6O2S2 — CID 160567212

About 2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane

2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane (PubChem CID 160567212) has the molecular formula C44H44N6O2S2 and a molecular weight of 753.01 g/mol. Its IUPAC name is 2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane.

Molecular Properties

• Compound Name: 2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
• PubChem CID: 160567212
• Molecular Formula: C44H44N6O2S2
• Molecular Weight: 753.01 g/mol
• Exact Mass: 752.30
• IUPAC Name: 2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
• SMILES: O=C(Cc1ccccc1)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]c5c4)cc3)cc2[nH]1.S.S
• InChI: InChI=1S/C44H40N6O2.2H2S/c51-41(25-29-9-3-1-4-10-29)49-23-7-13-39(49)43-45-35-21-19-33(27-37(35)47-43)31-15-17-32(18-16-31)34-20-22-36-38(28-34)48-44(46-36)40-14-8-24-50(40)42(52)26-30-11-5-2-6-12-30;;/h1-6,9-12,15-22,27-28,39-40H,7-8,13-14,23-26H2,(H,45,47)(H,46,48);2*1H2/t39-,40-;;/m0../s1
• InChIKey: RABRIYUREOAGCB-JCOCAYRXSA-N
• XLogP: 8.81
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.01
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane?

The IUPAC name of 2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane (CID 160567212) is 2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane.

What is the SMILES notation for 2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane?

The canonical SMILES for 2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane is O=C(Cc1ccccc1)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]c5c4)cc3)cc2[nH]1.S.S.

What is the InChIKey of 2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane?

The InChIKey is RABRIYUREOAGCB-JCOCAYRXSA-N. The full InChI is InChI=1S/C44H40N6O2.2H2S/c51-41(25-29-9-3-1-4-10-29)49-23-7-13-39(49)43-45-35-21-19-33(27-37(35)47-43)31-15-17-32(18-16-31)34-20-22-36-38(28-34)48-44(46-36)40-14-8-24-50(40)42(52)26-30-11-5-2-6-12-30;;/h1-6,9-12,15-22,27-28,39-40H,7-8,13-14,23-26H2,(H,45,47)(H,46,48);2*1H2/t39-,40-;;/m0../s1.

What are the key properties of 2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane?

2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane has a molecular weight of 753.01 g/mol, XLogP of 8.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane is sourced from PubChem (CID 160567212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).