(2S)-2,3-dimethyl-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]butan-1-one

C42H50N8O2 — CID 161081032

About (2S)-2,3-dimethyl-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]butan-1-one

(2S)-2,3-dimethyl-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]butan-1-one (PubChem CID 161081032) has the molecular formula C42H50N8O2 and a molecular weight of 698.92 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]butan-1-one.

Molecular Properties

• Compound Name: (2S)-2,3-dimethyl-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]butan-1-one
• PubChem CID: 161081032
• Molecular Formula: C42H50N8O2
• Molecular Weight: 698.92 g/mol
• Exact Mass: 698.41
• IUPAC Name: (2S)-2,3-dimethyl-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]butan-1-one
• SMILES: CC(C)[C@H](C)C(=O)C1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](Nc5ncccn5)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C42H50N8O2/c1-25(2)27(5)38(51)32-9-6-10-33(32)39-45-23-34(47-39)30-16-12-28(13-17-30)29-14-18-31(19-15-29)35-24-46-40(48-35)36-11-7-22-50(36)41(52)37(26(3)4)49-42-43-20-8-21-44-42/h8,12-21,23-27,32-33,36-37H,6-7,9-11,22H2,1-5H3,(H,45,47)(H,46,48)(H,43,44,49)/t27-,32?,33+,36-,37-/m0/s1
• InChIKey: DLYGDDVUNHDZAR-ZLWNYEIQSA-N
• XLogP: 8.47
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.92
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2,3-dimethyl-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]butan-1-one (CID 161081032) is (2S)-2,3-dimethyl-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]butan-1-one.

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

The canonical SMILES for (2S)-2,3-dimethyl-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]butan-1-one is CC(C)[C@H](C)C(=O)C1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](Nc5ncccn5)C(C)C)[nH]4)cc3)cc2)[nH]1.

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

The InChIKey is DLYGDDVUNHDZAR-ZLWNYEIQSA-N. The full InChI is InChI=1S/C42H50N8O2/c1-25(2)27(5)38(51)32-9-6-10-33(32)39-45-23-34(47-39)30-16-12-28(13-17-30)29-14-18-31(19-15-29)35-24-46-40(48-35)36-11-7-22-50(36)41(52)37(26(3)4)49-42-43-20-8-21-44-42/h8,12-21,23-27,32-33,36-37H,6-7,9-11,22H2,1-5H3,(H,45,47)(H,46,48)(H,43,44,49)/t27-,32?,33+,36-,37-/m0/s1.

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

(2S)-2,3-dimethyl-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]butan-1-one has a molecular weight of 698.92 g/mol, XLogP of 8.47, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,3-dimethyl-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]butan-1-one is sourced from PubChem (CID 161081032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).