[(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C35H38ClFN2O5 — CID 142859391

About [(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

[(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 142859391) has the molecular formula C35H38ClFN2O5 and a molecular weight of 621.15 g/mol. Its IUPAC name is [(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: [(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 142859391
• Molecular Formula: C35H38ClFN2O5
• Molecular Weight: 621.15 g/mol
• Exact Mass: 620.25
• IUPAC Name: [(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H](C)Cl
• InChI: InChI=1S/C35H38ClFN2O5/c1-22(2)33-32(35(43)38-27-12-8-5-9-13-27)31(24-10-6-4-7-11-24)34(25-14-16-26(37)17-15-25)39(33)19-18-28(40)20-29(41)21-30(42)44-23(3)36/h4-17,22-23,28-29,40-41H,18-21H2,1-3H3,(H,38,43)/t23-,28-,29-/m1/s1
• InChIKey: HJXQVBUHFYSQOQ-HCLMJZEPSA-N
• XLogP: 7.36
• TPSA: 100.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.15
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of [(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 142859391) is [(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for [(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for [(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H](C)Cl.

What is the InChIKey of [(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is HJXQVBUHFYSQOQ-HCLMJZEPSA-N. The full InChI is InChI=1S/C35H38ClFN2O5/c1-22(2)33-32(35(43)38-27-12-8-5-9-13-27)31(24-10-6-4-7-11-24)34(25-14-16-26(37)17-15-25)39(33)19-18-28(40)20-29(41)21-30(42)44-23(3)36/h4-17,22-23,28-29,40-41H,18-21H2,1-3H3,(H,38,43)/t23-,28-,29-/m1/s1.

What are the key properties of [(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

[(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 621.15 g/mol, XLogP of 7.36, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-chloroethyl] (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 142859391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).