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

C53H64N8O2 — CID 70986237

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

2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-propyl-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 70986237) has the molecular formula C53H64N8O2 and a molecular weight of 845.15 g/mol. Its IUPAC name is 2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-propyl-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-propyl-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 70986237
• Molecular Formula: C53H64N8O2
• Molecular Weight: 845.15 g/mol
• Exact Mass: 844.52
• IUPAC Name: 2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-propyl-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: CCCc1[nH]c([C@@H]2CCCN2C(=O)C(c2ccccc2)N(CC)CC)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)C(c4ccccc4)N(CC)CC)[nH]3)cc2)cc1
• InChI: InChI=1S/C53H64N8O2/c1-6-19-43-47(57-51(55-43)46-25-18-35-61(46)53(63)49(59(9-4)10-5)42-22-15-12-16-23-42)40-32-28-38(29-33-40)37-26-30-39(31-27-37)44-36-54-50(56-44)45-24-17-34-60(45)52(62)48(58(7-2)8-3)41-20-13-11-14-21-41/h11-16,20-23,26-33,36,45-46,48-49H,6-10,17-19,24-25,34-35H2,1-5H3,(H,54,56)(H,55,57)/t45-,46-,48?,49?/m0/s1
• InChIKey: NPXGTKGFHDUWMF-IWHHUIPMSA-N
• XLogP: 10.58
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.15
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-propyl-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 70986237) is 2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-propyl-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

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

The canonical SMILES for 2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-propyl-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CCCc1[nH]c([C@@H]2CCCN2C(=O)C(c2ccccc2)N(CC)CC)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)C(c4ccccc4)N(CC)CC)[nH]3)cc2)cc1.

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

The InChIKey is NPXGTKGFHDUWMF-IWHHUIPMSA-N. The full InChI is InChI=1S/C53H64N8O2/c1-6-19-43-47(57-51(55-43)46-25-18-35-61(46)53(63)49(59(9-4)10-5)42-22-15-12-16-23-42)40-32-28-38(29-33-40)37-26-30-39(31-27-37)44-36-54-50(56-44)45-24-17-34-60(45)52(62)48(58(7-2)8-3)41-20-13-11-14-21-41/h11-16,20-23,26-33,36,45-46,48-49H,6-10,17-19,24-25,34-35H2,1-5H3,(H,54,56)(H,55,57)/t45-,46-,48?,49?/m0/s1.

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

2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-propyl-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 845.15 g/mol, XLogP of 10.58, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-propyl-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 70986237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).