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

C39H47FN2O5 — CID 67738935

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

hexan-2-yl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 67738935) has the molecular formula C39H47FN2O5 and a molecular weight of 642.81 g/mol. Its IUPAC name is hexan-2-yl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: hexan-2-yl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 67738935
• Molecular Formula: C39H47FN2O5
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.35
• IUPAC Name: hexan-2-yl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: CCCCC(C)OC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
• InChI: InChI=1S/C39H47FN2O5/c1-5-6-13-27(4)47-34(45)25-33(44)24-32(43)22-23-42-37(26(2)3)36(39(46)41-31-16-11-8-12-17-31)35(28-14-9-7-10-15-28)38(42)29-18-20-30(40)21-19-29/h7-12,14-21,26-27,32-33,43-44H,5-6,13,22-25H2,1-4H3,(H,41,46)/t27?,32-,33-/m1/s1
• InChIKey: BJVROVWCOHMHIN-YXZNHJAUSA-N
• XLogP: 8.35
• TPSA: 100.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of hexan-2-yl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 67738935) is hexan-2-yl (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 hexan-2-yl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for hexan-2-yl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is CCCCC(C)OC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.

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

The InChIKey is BJVROVWCOHMHIN-YXZNHJAUSA-N. The full InChI is InChI=1S/C39H47FN2O5/c1-5-6-13-27(4)47-34(45)25-33(44)24-32(43)22-23-42-37(26(2)3)36(39(46)41-31-16-11-8-12-17-31)35(28-14-9-7-10-15-28)38(42)29-18-20-30(40)21-19-29/h7-12,14-21,26-27,32-33,43-44H,5-6,13,22-25H2,1-4H3,(H,41,46)/t27?,32-,33-/m1/s1.

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

hexan-2-yl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 642.81 g/mol, XLogP of 8.35, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hexan-2-yl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 67738935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).