(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one

C45H50N10O2 — CID 70986197

About (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one

(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 70986197) has the molecular formula C45H50N10O2 and a molecular weight of 762.96 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one
• PubChem CID: 70986197
• Molecular Formula: C45H50N10O2
• Molecular Weight: 762.96 g/mol
• Exact Mass: 762.41
• IUPAC Name: (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one
• SMILES: CCN[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Nc5ncccn5)C(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C45H50N10O2/c1-4-46-40(34-11-6-5-7-12-34)44(57)55-26-9-14-38(55)42-50-28-36(52-42)33-21-17-31(18-22-33)30-15-19-32(20-16-30)35-27-49-41(51-35)37-13-8-25-54(37)43(56)39(29(2)3)53-45-47-23-10-24-48-45/h5-7,10-12,15-24,27-29,37-40,46H,4,8-9,13-14,25-26H2,1-3H3,(H,49,51)(H,50,52)(H,47,48,53)/t37-,38-,39+,40+/m0/s1
• InChIKey: UDVKKUZKTWEPLS-JPYDVTDNSA-N
• XLogP: 7.74
• TPSA: 147.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.96
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one?

The IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one (CID 70986197) is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one.

What is the SMILES notation for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one?

The canonical SMILES for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one is CCN[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Nc5ncccn5)C(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one?

The InChIKey is UDVKKUZKTWEPLS-JPYDVTDNSA-N. The full InChI is InChI=1S/C45H50N10O2/c1-4-46-40(34-11-6-5-7-12-34)44(57)55-26-9-14-38(55)42-50-28-36(52-42)33-21-17-31(18-22-33)30-15-19-32(20-16-30)35-27-49-41(51-35)37-13-8-25-54(37)43(56)39(29(2)3)53-45-47-23-10-24-48-45/h5-7,10-12,15-24,27-29,37-40,46H,4,8-9,13-14,25-26H2,1-3H3,(H,49,51)(H,50,52)(H,47,48,53)/t37-,38-,39+,40+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one?

(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 762.96 g/mol, XLogP of 7.74, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 70986197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).