[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate

C51H47FN2O5 — CID 11857051

About [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate

[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate (PubChem CID 11857051) has the molecular formula C51H47FN2O5 and a molecular weight of 786.94 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate.

Molecular Properties

• Compound Name: [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate
• PubChem CID: 11857051
• Molecular Formula: C51H47FN2O5
• Molecular Weight: 786.94 g/mol
• Exact Mass: 786.35
• IUPAC Name: [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)CC(=O)O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C51H47FN2O5/c1-35(2)47-46(50(57)53-42-26-16-7-17-27-42)45(36-18-8-3-9-19-36)48(37-28-30-41(52)31-29-37)54(47)33-32-43(55)34-44(56)59-49(38-20-10-4-11-21-38)51(58,39-22-12-5-13-23-39)40-24-14-6-15-25-40/h3-31,35,43,49,55,58H,32-34H2,1-2H3,(H,53,57)/t43-,49-/m0/s1
• InChIKey: XYTKNYAEJJPBFO-UCNLINEOSA-N
• XLogP: 10.70
• TPSA: 100.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.94
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate?

The IUPAC name of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate (CID 11857051) is [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate.

What is the SMILES notation for [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate?

The canonical SMILES for [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)CC(=O)O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate?

The InChIKey is XYTKNYAEJJPBFO-UCNLINEOSA-N. The full InChI is InChI=1S/C51H47FN2O5/c1-35(2)47-46(50(57)53-42-26-16-7-17-27-42)45(36-18-8-3-9-19-36)48(37-28-30-41(52)31-29-37)54(47)33-32-43(55)34-44(56)59-49(38-20-10-4-11-21-38)51(58,39-22-12-5-13-23-39)40-24-14-6-15-25-40/h3-31,35,43,49,55,58H,32-34H2,1-2H3,(H,53,57)/t43-,49-/m0/s1.

What are the key properties of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate?

[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate has a molecular weight of 786.94 g/mol, XLogP of 10.70, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxypentanoate is sourced from PubChem (CID 11857051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).