(2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C43H43N7O2S — CID 70877525

About (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

(2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 70877525) has the molecular formula C43H43N7O2S and a molecular weight of 721.93 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 70877525
• Molecular Formula: C43H43N7O2S
• Molecular Weight: 721.93 g/mol
• Exact Mass: 721.32
• IUPAC Name: (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5SCCN5C(=O)Cc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C43H43N7O2S/c1-48(2)39(34-12-7-4-8-13-34)42(52)49-23-9-14-37(49)40-44-27-35(46-40)32-19-15-30(16-20-32)31-17-21-33(22-18-31)36-28-45-41(47-36)43-50(24-25-53-43)38(51)26-29-10-5-3-6-11-29/h3-8,10-13,15-22,27-28,37,39,43H,9,14,23-26H2,1-2H3,(H,44,46)(H,45,47)/t37-,39+,43-/m0/s1
• InChIKey: JPPVGBDQMYVSLJ-XYUFCGFGSA-N
• XLogP: 7.92
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.93
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 70877525) is (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5SCCN5C(=O)Cc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is JPPVGBDQMYVSLJ-XYUFCGFGSA-N. The full InChI is InChI=1S/C43H43N7O2S/c1-48(2)39(34-12-7-4-8-13-34)42(52)49-23-9-14-37(49)40-44-27-35(46-40)32-19-15-30(16-20-32)31-17-21-33(22-18-31)36-28-45-41(47-36)43-50(24-25-53-43)38(51)26-29-10-5-3-6-11-29/h3-8,10-13,15-22,27-28,37,39,43H,9,14,23-26H2,1-2H3,(H,44,46)(H,45,47)/t37-,39+,43-/m0/s1.

What are the key properties of (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

(2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 721.93 g/mol, XLogP of 7.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70877525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).