(2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone

C60H68N8O2 — CID 131967626

About (2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone (PubChem CID 131967626) has the molecular formula C60H68N8O2 and a molecular weight of 933.26 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 131967626
• Molecular Formula: C60H68N8O2
• Molecular Weight: 933.26 g/mol
• Exact Mass: 932.55
• IUPAC Name: (2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone
• SMILES: CCN(CC)[C@@H](C(=O)N1[C@H](C)[C@H](C)C[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7C[C@@H](C)[C@@H](C)N7C(=O)[C@@H](c7ccccc7)N(CC)CC)[nH]c6c5)ccc4c3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C60H68N8O2/c1-9-65(10-2)55(41-19-15-13-16-20-41)59(69)67-39(7)37(5)31-53(67)57-61-49-29-27-47(35-51(49)63-57)45-25-23-44-34-46(26-24-43(44)33-45)48-28-30-50-52(36-48)64-58(62-50)54-32-38(6)40(8)68(54)60(70)56(66(11-3)12-4)42-21-17-14-18-22-42/h13-30,33-40,53-56H,9-12,31-32H2,1-8H3,(H,61,63)(H,62,64)/t37-,38-,39-,40-,53+,54+,55-,56-/m1/s1
• InChIKey: YWGKOIUZKIKPNB-MLIQGRDDSA-N
• XLogP: 12.69
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.26
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone (CID 131967626) is (2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone is CCN(CC)[C@@H](C(=O)N1[C@H](C)[C@H](C)C[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7C[C@@H](C)[C@@H](C)N7C(=O)[C@@H](c7ccccc7)N(CC)CC)[nH]c6c5)ccc4c3)cc2[nH]1)c1ccccc1.

What is the InChIKey of (2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is YWGKOIUZKIKPNB-MLIQGRDDSA-N. The full InChI is InChI=1S/C60H68N8O2/c1-9-65(10-2)55(41-19-15-13-16-20-41)59(69)67-39(7)37(5)31-53(67)57-61-49-29-27-47(35-51(49)63-57)45-25-23-44-34-46(26-24-43(44)33-45)48-28-30-50-52(36-48)64-58(62-50)54-32-38(6)40(8)68(54)60(70)56(66(11-3)12-4)42-21-17-14-18-22-42/h13-30,33-40,53-56H,9-12,31-32H2,1-8H3,(H,61,63)(H,62,64)/t37-,38-,39-,40-,53+,54+,55-,56-/m1/s1.

What are the key properties of (2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 933.26 g/mol, XLogP of 12.69, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(diethylamino)-1-[(2R,3R,5S)-5-[6-[6-[2-[(2S,4R,5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 131967626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).