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

C45H49N9O2 — CID 143630572

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

1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(5-methyl-1H-pyrazol-3-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 143630572) has the molecular formula C45H49N9O2 and a molecular weight of 747.95 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(5-methyl-1H-pyrazol-3-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: 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(5-methyl-1H-pyrazol-3-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: 143630572
• Molecular Formula: C45H49N9O2
• Molecular Weight: 747.95 g/mol
• Exact Mass: 747.40
• IUPAC Name: 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(5-methyl-1H-pyrazol-3-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: Cc1cc(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(c6ccccc6)N6CCCCC6)[nH]5)cc4)cc3)[nH]2)n[nH]1
• InChI: InChI=1S/C45H49N9O2/c1-30-26-36(51-50-30)27-41(55)53-24-8-12-39(53)43-46-28-37(48-43)33-18-14-31(15-19-33)32-16-20-34(21-17-32)38-29-47-44(49-38)40-13-9-25-54(40)45(56)42(35-10-4-2-5-11-35)52-22-6-3-7-23-52/h2,4-5,10-11,14-21,26,28-29,39-40,42H,3,6-9,12-13,22-25,27H2,1H3,(H,46,48)(H,47,49)(H,50,51)/t39-,40-,42?/m0/s1
• InChIKey: GPDPXELRSLGVGE-VXIKFUEYSA-N
• XLogP: 7.96
• TPSA: 129.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.95
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(5-methyl-1H-pyrazol-3-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 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(5-methyl-1H-pyrazol-3-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 143630572) is 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(5-methyl-1H-pyrazol-3-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 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(5-methyl-1H-pyrazol-3-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 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(5-methyl-1H-pyrazol-3-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 Cc1cc(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(c6ccccc6)N6CCCCC6)[nH]5)cc4)cc3)[nH]2)n[nH]1.

What is the InChIKey of 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(5-methyl-1H-pyrazol-3-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 GPDPXELRSLGVGE-VXIKFUEYSA-N. The full InChI is InChI=1S/C45H49N9O2/c1-30-26-36(51-50-30)27-41(55)53-24-8-12-39(53)43-46-28-37(48-43)33-18-14-31(15-19-33)32-16-20-34(21-17-32)38-29-47-44(49-38)40-13-9-25-54(40)45(56)42(35-10-4-2-5-11-35)52-22-6-3-7-23-52/h2,4-5,10-11,14-21,26,28-29,39-40,42H,3,6-9,12-13,22-25,27H2,1H3,(H,46,48)(H,47,49)(H,50,51)/t39-,40-,42?/m0/s1.

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

1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(5-methyl-1H-pyrazol-3-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 747.95 g/mol, XLogP of 7.96, 10 rotatable bonds, 3 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-[2-(5-methyl-1H-pyrazol-3-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 143630572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).