tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C37H43FN2O6 — CID 71748896

About tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 71748896) has the molecular formula C37H43FN2O6 and a molecular weight of 630.76 g/mol. Its IUPAC name is tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 71748896
• Molecular Formula: C37H43FN2O6
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.31
• IUPAC Name: tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H43FN2O6/c1-23(2)34-33(36(45)39-29-13-9-10-14-30(29)43)32(24-11-7-6-8-12-24)35(25-15-17-26(38)18-16-25)40(34)20-19-27(41)21-28(42)22-31(44)46-37(3,4)5/h6-18,23,27-28,41-43H,19-22H2,1-5H3,(H,39,45)/t27-,28-/m1/s1
• InChIKey: SPLSOBSINHEOSA-VSGBNLITSA-N
• XLogP: 7.28
• TPSA: 121.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 71748896) is tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is SPLSOBSINHEOSA-VSGBNLITSA-N. The full InChI is InChI=1S/C37H43FN2O6/c1-23(2)34-33(36(45)39-29-13-9-10-14-30(29)43)32(24-11-7-6-8-12-24)35(25-15-17-26(38)18-16-25)40(34)20-19-27(41)21-28(42)22-31(44)46-37(3,4)5/h6-18,23,27-28,41-43H,19-22H2,1-5H3,(H,39,45)/t27-,28-/m1/s1.

What are the key properties of tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 630.76 g/mol, XLogP of 7.28, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 71748896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).