(2R)-2-(ethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C36H39N7O — CID 70986588

About (2R)-2-(ethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

(2R)-2-(ethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 70986588) has the molecular formula C36H39N7O and a molecular weight of 585.76 g/mol. Its IUPAC name is (2R)-2-(ethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: (2R)-2-(ethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 70986588
• Molecular Formula: C36H39N7O
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.32
• IUPAC Name: (2R)-2-(ethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CCN[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C36H39N7O/c1-2-37-33(28-8-4-3-5-9-28)36(44)43-21-7-11-32(43)35-40-23-31(42-35)27-18-14-25(15-19-27)24-12-16-26(17-13-24)30-22-39-34(41-30)29-10-6-20-38-29/h3-5,8-9,12-19,22-23,29,32-33,37-38H,2,6-7,10-11,20-21H2,1H3,(H,39,41)(H,40,42)/t29-,32-,33+/m0/s1
• InChIKey: ZUPUJMGBLPJPFJ-QPWONNCLSA-N
• XLogP: 6.57
• TPSA: 101.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(ethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 70986588) is (2R)-2-(ethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for (2R)-2-(ethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is CCN[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

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

The InChIKey is ZUPUJMGBLPJPFJ-QPWONNCLSA-N. The full InChI is InChI=1S/C36H39N7O/c1-2-37-33(28-8-4-3-5-9-28)36(44)43-21-7-11-32(43)35-40-23-31(42-35)27-18-14-25(15-19-27)24-12-16-26(17-13-24)30-22-39-34(41-30)29-10-6-20-38-29/h3-5,8-9,12-19,22-23,29,32-33,37-38H,2,6-7,10-11,20-21H2,1H3,(H,39,41)(H,40,42)/t29-,32-,33+/m0/s1.

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

(2R)-2-(ethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 585.76 g/mol, XLogP of 6.57, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(ethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70986588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).