(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

C45H48N8O2S — CID 59668942

About (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (PubChem CID 59668942) has the molecular formula C45H48N8O2S and a molecular weight of 765.00 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• PubChem CID: 59668942
• Molecular Formula: C45H48N8O2S
• Molecular Weight: 765.00 g/mol
• Exact Mass: 764.36
• IUPAC Name: (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• SMILES: Cc1nc(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCCC6)[nH]5)cc4)cc3)[nH]2)cs1
• InChI: InChI=1S/C45H48N8O2S/c1-30-48-36(29-56-30)26-41(54)52-24-8-12-39(52)43-46-27-37(49-43)33-18-14-31(15-19-33)32-16-20-34(21-17-32)38-28-47-44(50-38)40-13-9-25-53(40)45(55)42(35-10-4-2-5-11-35)51-22-6-3-7-23-51/h2,4-5,10-11,14-21,27-29,39-40,42H,3,6-9,12-13,22-26H2,1H3,(H,46,49)(H,47,50)/t39-,40-,42+/m0/s1
• InChIKey: KWSNGDLKXORBCT-CBULZRFXSA-N
• XLogP: 8.70
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.00
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

The IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (CID 59668942) is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

What is the SMILES notation for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

The canonical SMILES for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is Cc1nc(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCCC6)[nH]5)cc4)cc3)[nH]2)cs1.

What is the InChIKey of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

The InChIKey is KWSNGDLKXORBCT-CBULZRFXSA-N. The full InChI is InChI=1S/C45H48N8O2S/c1-30-48-36(29-56-30)26-41(54)52-24-8-12-39(52)43-46-27-37(49-43)33-18-14-31(15-19-33)32-16-20-34(21-17-32)38-28-47-44(50-38)40-13-9-25-53(40)45(55)42(35-10-4-2-5-11-35)51-22-6-3-7-23-51/h2,4-5,10-11,14-21,27-29,39-40,42H,3,6-9,12-13,22-26H2,1H3,(H,46,49)(H,47,50)/t39-,40-,42+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone has a molecular weight of 765.00 g/mol, XLogP of 8.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is sourced from PubChem (CID 59668942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).