tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate

C38H41FN2O5 — CID 141324133

About tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate

tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate (PubChem CID 141324133) has the molecular formula C38H41FN2O5 and a molecular weight of 624.75 g/mol. Its IUPAC name is tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate.

Molecular Properties

• Compound Name: tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate
• PubChem CID: 141324133
• Molecular Formula: C38H41FN2O5
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.30
• IUPAC Name: tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)CC(=C=O)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H41FN2O5/c1-25(2)35-34(37(45)40-30-14-10-7-11-15-30)33(27-12-8-6-9-13-27)36(28-16-18-29(39)19-17-28)41(35)21-20-31(43)22-26(24-42)23-32(44)46-38(3,4)5/h6-19,25,31,43H,20-23H2,1-5H3,(H,40,45)/t31-/m0/s1
• InChIKey: QENFVCKBZYRSSB-HKBQPEDESA-N
• XLogP: 7.97
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate?

The IUPAC name of tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate (CID 141324133) is tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate.

What is the SMILES notation for tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate?

The canonical SMILES for tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)CC(=C=O)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate?

The InChIKey is QENFVCKBZYRSSB-HKBQPEDESA-N. The full InChI is InChI=1S/C38H41FN2O5/c1-25(2)35-34(37(45)40-30-14-10-7-11-15-30)33(27-12-8-6-9-13-27)36(28-16-18-29(39)19-17-28)41(35)21-20-31(43)22-26(24-42)23-32(44)46-38(3,4)5/h6-19,25,31,43H,20-23H2,1-5H3,(H,40,45)/t31-/m0/s1.

What are the key properties of tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate?

tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate has a molecular weight of 624.75 g/mol, XLogP of 7.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-(oxomethylidene)heptanoate is sourced from PubChem (CID 141324133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).