(2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C48H54N8O2 — CID 46945739

About (2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 46945739) has the molecular formula C48H54N8O2 and a molecular weight of 775.01 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 46945739
• Molecular Formula: C48H54N8O2
• Molecular Weight: 775.01 g/mol
• Exact Mass: 774.44
• IUPAC Name: (2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: CN(C)[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(CCc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H54N8O2/c1-53(2)43(37-13-7-5-8-14-37)47(57)55-29-11-17-41(55)45-49-31-39(51-45)35-25-21-33(22-26-35)19-20-34-23-27-36(28-24-34)40-32-50-46(52-40)42-18-12-30-56(42)48(58)44(54(3)4)38-15-9-6-10-16-38/h5-10,13-16,21-28,31-32,41-44H,11-12,17-20,29-30H2,1-4H3,(H,49,51)(H,50,52)/t41-,42-,43-,44-/m0/s1
• InChIKey: ITTVZLWELHCTTN-ITMZJIMRSA-N
• XLogP: 8.18
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.01
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 46945739) is (2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(CCc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of (2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is ITTVZLWELHCTTN-ITMZJIMRSA-N. The full InChI is InChI=1S/C48H54N8O2/c1-53(2)43(37-13-7-5-8-14-37)47(57)55-29-11-17-41(55)45-49-31-39(51-45)35-25-21-33(22-26-35)19-20-34-23-27-36(28-24-34)40-32-50-46(52-40)42-18-12-30-56(42)48(58)44(54(3)4)38-15-9-6-10-16-38/h5-10,13-16,21-28,31-32,41-44H,11-12,17-20,29-30H2,1-4H3,(H,49,51)(H,50,52)/t41-,42-,43-,44-/m0/s1.

What are the key properties of (2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

(2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 775.01 g/mol, XLogP of 8.18, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 46945739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).