7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid

C40H48FN3O8 — CID 76578163

About 7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid

7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid (PubChem CID 76578163) has the molecular formula C40H48FN3O8 and a molecular weight of 717.84 g/mol. Its IUPAC name is 7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: 7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid
• PubChem CID: 76578163
• Molecular Formula: C40H48FN3O8
• Molecular Weight: 717.84 g/mol
• Exact Mass: 717.34
• IUPAC Name: 7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)NCCC(O)CC(O)CC(=O)O
• InChI: InChI=1S/C40H48FN3O8/c1-25(2)38-37(40(52)43-29-11-7-4-8-12-29)36(26-9-5-3-6-10-26)39(27-13-15-28(41)16-14-27)44(38)20-18-31(46)22-32(47)23-34(49)42-19-17-30(45)21-33(48)24-35(50)51/h3-16,25,30-33,45-48H,17-24H2,1-2H3,(H,42,49)(H,43,52)(H,50,51)
• InChIKey: UNBQUGGVWQTSGG-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 181.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.84
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid?

The IUPAC name of 7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid (CID 76578163) is 7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for 7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for 7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)NCCC(O)CC(O)CC(=O)O.

What is the InChIKey of 7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid?

The InChIKey is UNBQUGGVWQTSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48FN3O8/c1-25(2)38-37(40(52)43-29-11-7-4-8-12-29)36(26-9-5-3-6-10-26)39(27-13-15-28(41)16-14-27)44(38)20-18-31(46)22-32(47)23-34(49)42-19-17-30(45)21-33(48)24-35(50)51/h3-16,25,30-33,45-48H,17-24H2,1-2H3,(H,42,49)(H,43,52)(H,50,51).

What are the key properties of 7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid?

7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid has a molecular weight of 717.84 g/mol, XLogP of 5.32, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 76578163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).