1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

C36H39N7O2S — CID 70986352

About 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 70986352) has the molecular formula C36H39N7O2S and a molecular weight of 633.82 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 70986352
• Molecular Formula: C36H39N7O2S
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.29
• IUPAC Name: 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
• SMILES: CCCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CCc5cscn5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C36H39N7O2S/c1-2-5-33(44)42-18-3-6-31(42)35-37-20-29(40-35)26-12-8-24(9-13-26)25-10-14-27(15-11-25)30-21-38-36(41-30)32-7-4-19-43(32)34(45)17-16-28-22-46-23-39-28/h8-15,20-23,31-32H,2-7,16-19H2,1H3,(H,37,40)(H,38,41)/t31-,32-/m0/s1
• InChIKey: QDOOYILFUWDUBX-ACHIHNKUSA-N
• XLogP: 7.35
• TPSA: 110.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.82
LogP ≤ 5	7.35
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-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 70986352) is 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is CCCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CCc5cscn5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is QDOOYILFUWDUBX-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H39N7O2S/c1-2-5-33(44)42-18-3-6-31(42)35-37-20-29(40-35)26-12-8-24(9-13-26)25-10-14-27(15-11-25)30-21-38-36(41-30)32-7-4-19-43(32)34(45)17-16-28-22-46-23-39-28/h8-15,20-23,31-32H,2-7,16-19H2,1H3,(H,37,40)(H,38,41)/t31-,32-/m0/s1.

What are the key properties of 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 633.82 g/mol, XLogP of 7.35, 10 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-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 70986352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).