2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C45H43N9O2S — CID 90122298

About 2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 90122298) has the molecular formula C45H43N9O2S and a molecular weight of 773.97 g/mol. Its IUPAC name is 2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 90122298
• Molecular Formula: C45H43N9O2S
• Molecular Weight: 773.97 g/mol
• Exact Mass: 773.33
• IUPAC Name: 2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CN(C)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5snnc5-c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C45H43N9O2S/c1-52(2)40(34-13-7-4-8-14-34)44(55)53-25-9-15-37(53)42-46-27-35(48-42)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-28-47-43(49-36)38-16-10-26-54(38)45(56)41-39(50-51-57-41)33-11-5-3-6-12-33/h3-8,11-14,17-24,27-28,37-38,40H,9-10,15-16,25-26H2,1-2H3,(H,46,48)(H,47,49)/t37-,38-,40?/m0/s1
• InChIKey: DVNUEXBQHNWKIZ-CVSIUOJSSA-N
• XLogP: 8.60
• TPSA: 127.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.97
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 90122298) is 2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is CN(C)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5snnc5-c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of 2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is DVNUEXBQHNWKIZ-CVSIUOJSSA-N. The full InChI is InChI=1S/C45H43N9O2S/c1-52(2)40(34-13-7-4-8-14-34)44(55)53-25-9-15-37(53)42-46-27-35(48-42)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-28-47-43(49-36)38-16-10-26-54(38)45(56)41-39(50-51-57-41)33-11-5-3-6-12-33/h3-8,11-14,17-24,27-28,37-38,40H,9-10,15-16,25-26H2,1-2H3,(H,46,48)(H,47,49)/t37-,38-,40?/m0/s1.

What are the key properties of 2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 773.97 g/mol, XLogP of 8.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(4-phenylthiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 90122298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).