1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one

C44H52N8O2 — CID 67146117

About 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one

1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one (PubChem CID 67146117) has the molecular formula C44H52N8O2 and a molecular weight of 724.95 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one
• PubChem CID: 67146117
• Molecular Formula: C44H52N8O2
• Molecular Weight: 724.95 g/mol
• Exact Mass: 724.42
• IUPAC Name: 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one
• SMILES: CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CCN5CCCCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C44H52N8O2/c1-49(2)41(35-11-5-3-6-12-35)44(54)52-27-10-14-39(52)43-46-30-37(48-43)34-21-17-32(18-22-34)31-15-19-33(20-16-31)36-29-45-42(47-36)38-13-9-26-51(38)40(53)23-28-50-24-7-4-8-25-50/h3,5-6,11-12,15-22,29-30,38-39,41H,4,7-10,13-14,23-28H2,1-2H3,(H,45,47)(H,46,48)/t38-,39-,41+/m0/s1
• InChIKey: CQSPWJTYUHEUGB-AQVMEVBTSA-N
• XLogP: 7.64
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.95
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one (CID 67146117) is 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one.

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

The canonical SMILES for 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CCN5CCCCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

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

The InChIKey is CQSPWJTYUHEUGB-AQVMEVBTSA-N. The full InChI is InChI=1S/C44H52N8O2/c1-49(2)41(35-11-5-3-6-12-35)44(54)52-27-10-14-39(52)43-46-30-37(48-43)34-21-17-32(18-22-34)31-15-19-33(20-16-31)36-29-45-42(47-36)38-13-9-26-51(38)40(53)23-28-50-24-7-4-8-25-50/h3,5-6,11-12,15-22,29-30,38-39,41H,4,7-10,13-14,23-28H2,1-2H3,(H,45,47)(H,46,48)/t38-,39-,41+/m0/s1.

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

1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one has a molecular weight of 724.95 g/mol, XLogP of 7.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 67146117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).