(2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone

C46H48F2N8O2 — CID 70986296

About (2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone (PubChem CID 70986296) has the molecular formula C46H48F2N8O2 and a molecular weight of 782.94 g/mol. Its IUPAC name is (2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 70986296
• Molecular Formula: C46H48F2N8O2
• Molecular Weight: 782.94 g/mol
• Exact Mass: 782.39
• IUPAC Name: (2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone
• SMILES: CCN[C@@H](C(=O)N1C[C@@H](F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](F)CN5C(=O)[C@H](NCC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C46H48F2N8O2/c1-3-49-41(33-11-7-5-8-12-33)45(57)55-27-35(47)23-39(55)43-51-25-37(53-43)31-19-15-29(16-20-31)30-17-21-32(22-18-30)38-26-52-44(54-38)40-24-36(48)28-56(40)46(58)42(50-4-2)34-13-9-6-10-14-34/h5-22,25-26,35-36,39-42,49-50H,3-4,23-24,27-28H2,1-2H3,(H,51,53)(H,52,54)/t35-,36-,39-,40-,41+,42+/m0/s1
• InChIKey: ZYIOBYFEOOLMRJ-ZZDDQDSOSA-N
• XLogP: 8.06
• TPSA: 122.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.94
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone (CID 70986296) is (2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone is CCN[C@@H](C(=O)N1C[C@@H](F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](F)CN5C(=O)[C@H](NCC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of (2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is ZYIOBYFEOOLMRJ-ZZDDQDSOSA-N. The full InChI is InChI=1S/C46H48F2N8O2/c1-3-49-41(33-11-7-5-8-12-33)45(57)55-27-35(47)23-39(55)43-51-25-37(53-43)31-19-15-29(16-20-31)30-17-21-32(22-18-30)38-26-52-44(54-38)40-24-36(48)28-56(40)46(58)42(50-4-2)34-13-9-6-10-14-34/h5-22,25-26,35-36,39-42,49-50H,3-4,23-24,27-28H2,1-2H3,(H,51,53)(H,52,54)/t35-,36-,39-,40-,41+,42+/m0/s1.

What are the key properties of (2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 782.94 g/mol, XLogP of 8.06, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(ethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 70986296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).